diff --git a/python/BioSimSpace/Sandpit/Exscientia/Process/_amber.py b/python/BioSimSpace/Sandpit/Exscientia/Process/_amber.py index 8bc518b09..5acb12e28 100644 --- a/python/BioSimSpace/Sandpit/Exscientia/Process/_amber.py +++ b/python/BioSimSpace/Sandpit/Exscientia/Process/_amber.py @@ -158,19 +158,28 @@ def __init__( raise IOError("AMBER executable doesn't exist: '%s'" % exe) # Initialise dictionaries to hold stdout records for all possible - # degrees of freedom. For regular simulations there will be one, - # for free-energy simulations there will be three, i.e. one for - # each of the TI regions and one for the soft-core part of the system. + # regions. For regular simulations there will be one, for free-energy + # simulations there can be up to four, i.e. one for each of the TI regions + # and one for the soft-core part of the system in each region, if present. + # The order of the dictionaries is: + # - TI region 1 + # - TI region 1 (soft-core part) + # - TI region 2 + # - TI region 2 (soft-core part) self._stdout_dict = [ _process._MultiDict(), _process._MultiDict(), _process._MultiDict(), + _process._MultiDict(), ] # Initialise mappings between "universal" stdout keys, and the actual - # record key used for the different degrees of freedom in the AMBER - # output. - self._stdout_key = [{}, {}, {}] + # record key used for the different regions (and soft-core parts) from + # in the AMBER output. Ordering is the same as for the stdout_dicts above. + self._stdout_key = [{}, {}, {}, {}] + + # Flag for the current record region in the AMBER output file. + self._current_region = 0 # Initialise log file parsing flags. self._has_results = False @@ -767,7 +776,7 @@ def getFrame(self, index): except: return None - def getRecordKey(self, record, dof=0): + def getRecordKey(self, record, region=0, soft_core=False): """ Parameters ---------- @@ -777,11 +786,14 @@ def getRecordKey(self, record, dof=0): Please consult the current AMBER manual for details: https://ambermd.org/Manuals.php - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. Returns ------- @@ -794,26 +806,35 @@ def getRecordKey(self, record, dof=0): if not isinstance(record, str): raise TypeError("'record' must be of type 'str'") - # Validate the degree of freedom. - if not isinstance(dof, int): - raise TypeError("'dof' must be of type 'int'") + # Validate the region. + if not isinstance(region, int): + raise TypeError("'region' must be of type 'int'") else: - if dof < 0 or dof > 2: - raise ValueError("'dof' must be in range [0, 2]") + if region < 0 or region > 1: + raise ValueError("'region' must be in range [0, 1]") + + # Validate the soft-core flag. + if not isinstance(soft_core, bool): + raise TypeError("'soft_core' must be of type 'bool'.") + + # Convert to the full index. + idx = 2 * region + int(soft_core) # Strip whitespace from the beginning and end of the record and convert # to upper case. cleaned_record = record.strip().upper() # Make sure the record exists in the key mapping. - if not cleaned_record in self._stdout_key[dof].values(): + if not cleaned_record in self._stdout_key[idx].values(): raise ValueError(f"No key found for record '{record}'") - return list(self._stdout_key[dof].keys())[ - list(self._stdout_key[dof].values()).index(cleaned_record) + return list(self._stdout_key[idx].keys())[ + list(self._stdout_key[idx].values()).index(cleaned_record) ] - def getRecord(self, key, time_series=False, unit=None, dof=0, block="AUTO"): + def getRecord( + self, key, time_series=False, unit=None, region=0, soft_core=False, block="AUTO" + ): """ Get a record from the stdout dictionary. @@ -832,11 +853,14 @@ def getRecord(self, key, time_series=False, unit=None, dof=0, block="AUTO"): unit : :class:`Unit ` The unit to convert the record to. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. block : bool Whether to block until the process has finished running. @@ -859,10 +883,16 @@ def getRecord(self, key, time_series=False, unit=None, dof=0, block="AUTO"): _warnings.warn("The process exited with an error!") return self._get_stdout_record( - key.strip().upper(), time_series=time_series, unit=unit, dof=dof + key.strip().upper(), + time_series=time_series, + unit=unit, + region=region, + soft_core=soft_core, ) - def getCurrentRecord(self, key, time_series=False, unit=None, dof=0): + def getCurrentRecord( + self, key, time_series=False, unit=None, region=0, soft_core=False + ): """ Get a current record from the stdout dictionary. @@ -881,11 +911,14 @@ def getCurrentRecord(self, key, time_series=False, unit=None, dof=0): unit : :class:`Unit ` The unit to convert the record to. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. Returns ------- @@ -899,21 +932,28 @@ def getCurrentRecord(self, key, time_series=False, unit=None, dof=0): _warnings.warn("The process exited with an error!") return self._get_stdout_record( - key.strip().upper(), time_series=time_series, unit=unit, dof=dof + key.strip().upper(), + time_series=time_series, + unit=unit, + region=region, + soft_core=soft_core, ) - def getRecords(self, dof=0, block="AUTO"): + def getRecords(self, region=0, soft_core=False, block="AUTO"): """ Return the dictionary of stdout time-series records. Parameters ---------- - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. block : bool Whether to block until the process has finished running. @@ -926,11 +966,18 @@ def getRecords(self, dof=0, block="AUTO"): """ # Validate the degree of freedom. - if not isinstance(dof, int): - raise TypeError("'dof' must be of type 'int'") + if not isinstance(region, int): + raise TypeError("'region' must be of type 'int'") else: - if dof < 0 or dof > 2: - raise ValueError("'dof' must be in range [0, 2]") + if region < 0 or region > 1: + raise ValueError("'region' must be in range [0, 1]") + + # Validate the soft-core flag. + if not isinstance(soft_core, bool): + raise TypeError("'soft_core' must be of type 'bool'.") + + # Convert to the full index, region + soft_core. + idx = 2 * region + int(soft_core) # Wait for the process to finish. if block is True: @@ -944,20 +991,23 @@ def getRecords(self, dof=0, block="AUTO"): self.stdout(0) - return self._stdout_dict[dof].copy() + return self._stdout_dict[idx].copy() - def getCurrentRecords(self, dof=0): + def getCurrentRecords(self, region=0, soft_core=False): """ Return the current dictionary of stdout time-series records. Parameters ---------- - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. Returns ------- @@ -965,9 +1015,9 @@ def getCurrentRecords(self, dof=0): records : :class:`MultiDict ` The dictionary of time-series records. """ - return self.getRecords(dof=dof, block=False) + return self.getRecords(region=region, soft_core=soft_core, block=False) - def getTime(self, time_series=False, dof=0, block="AUTO"): + def getTime(self, time_series=False, region=0, soft_core=False, block="AUTO"): """ Get the simulation time. @@ -977,11 +1027,14 @@ def getTime(self, time_series=False, dof=0, block="AUTO"): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. block : bool Whether to block until the process has finished running. @@ -999,7 +1052,12 @@ def getTime(self, time_series=False, dof=0, block="AUTO"): # Get the list of time steps. time_steps = self.getRecord( - "TIME(PS)", time_series=time_series, unit=None, dof=dof, block=block + "TIME(PS)", + time_series=time_series, + unit=None, + region=region, + soft_core=soft_core, + block=block, ) # Convert from picoseconds to nanoseconds. @@ -1011,7 +1069,7 @@ def getTime(self, time_series=False, dof=0, block="AUTO"): else: return (time_steps * _Units.Time.picosecond)._to_default_unit() - def getCurrentTime(self, time_series=False, dof=0): + def getCurrentTime(self, time_series=False, region=0, soft_core=False): """ Get the current simulation time. @@ -1021,11 +1079,14 @@ def getCurrentTime(self, time_series=False, dof=0): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. Returns ------- @@ -1033,9 +1094,11 @@ def getCurrentTime(self, time_series=False, dof=0): time : :class:`Time ` The current simulation time in nanoseconds. """ - return self.getTime(time_series=time_series, dof=dof, block=False) + return self.getTime( + time_series=time_series, region=region, soft_core=soft_core, block=False + ) - def getStep(self, time_series=False, dof=0, block="AUTO"): + def getStep(self, time_series=False, region=0, soft_core=False, block="AUTO"): """ Get the number of integration steps. @@ -1045,11 +1108,14 @@ def getStep(self, time_series=False, dof=0, block="AUTO"): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. block : bool Whether to block until the process has finished running. @@ -1061,10 +1127,15 @@ def getStep(self, time_series=False, dof=0, block="AUTO"): The current number of integration steps. """ return self.getRecord( - "NSTEP", time_series=time_series, unit=None, dof=dof, block=block + "NSTEP", + time_series=time_series, + unit=None, + region=region, + soft_core=soft_core, + block=block, ) - def getCurrentStep(self, time_series=False, dof=0): + def getCurrentStep(self, time_series=False, region=0, soft_core=False): """ Get the current number of integration steps. @@ -1074,11 +1145,14 @@ def getCurrentStep(self, time_series=False, dof=0): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. Returns ------- @@ -1086,9 +1160,11 @@ def getCurrentStep(self, time_series=False, dof=0): step : int The current number of integration steps. """ - return self.getStep(time_series=time_series, dof=dof, block=False) + return self.getStep( + time_series=time_series, region=region, soft_core=soft_core, block=False + ) - def getBondEnergy(self, time_series=False, dof=0, block="AUTO"): + def getBondEnergy(self, time_series=False, region=0, soft_core=False, block="AUTO"): """ Get the bond energy. @@ -1098,11 +1174,14 @@ def getBondEnergy(self, time_series=False, dof=0, block="AUTO"): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. block : bool Whether to block until the process has finished running. @@ -1117,11 +1196,12 @@ def getBondEnergy(self, time_series=False, dof=0, block="AUTO"): "BOND", time_series=time_series, unit=_Units.Energy.kcal_per_mol, - dof=dof, + region=region, + soft_core=soft_core, block=block, ) - def getCurrentBondEnergy(self, time_series=False, dof=0): + def getCurrentBondEnergy(self, time_series=False, region=0, soft_core=False): """ Get the current bond energy. @@ -1131,11 +1211,14 @@ def getCurrentBondEnergy(self, time_series=False, dof=0): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. Returns ------- @@ -1143,9 +1226,13 @@ def getCurrentBondEnergy(self, time_series=False, dof=0): energy : :class:`Energy ` The bond energy. """ - return self.getBondEnergy(time_series=time_series, dof=dof, block=False) + return self.getBondEnergy( + time_series=time_series, region=region, soft_core=soft_core, block=False + ) - def getAngleEnergy(self, time_series=False, dof=0, block="AUTO"): + def getAngleEnergy( + self, time_series=False, region=0, soft_core=False, block="AUTO" + ): """ Get the angle energy. @@ -1155,11 +1242,14 @@ def getAngleEnergy(self, time_series=False, dof=0, block="AUTO"): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. block : bool Whether to block until the process has finished running. @@ -1174,11 +1264,12 @@ def getAngleEnergy(self, time_series=False, dof=0, block="AUTO"): "ANGLE", time_series=time_series, unit=_Units.Energy.kcal_per_mol, - dof=dof, + region=region, + soft_core=soft_core, block=block, ) - def getCurrentAngleEnergy(self, time_series=False, dof=0): + def getCurrentAngleEnergy(self, time_series=False, region=0, soft_core=False): """ Get the current angle energy. @@ -1188,11 +1279,14 @@ def getCurrentAngleEnergy(self, time_series=False, dof=0): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. Returns ------- @@ -1200,9 +1294,13 @@ def getCurrentAngleEnergy(self, time_series=False, dof=0): energy : :class:`Energy ` The angle energy. """ - return self.getAngleEnergy(time_series=time_series, dof=dof, block=False) + return self.getAngleEnergy( + time_series=time_series, region=region, soft_core=soft_core, block=False + ) - def getDihedralEnergy(self, time_series=False, dof=0, block="AUTO"): + def getDihedralEnergy( + self, time_series=False, region=0, soft_core=False, block="AUTO" + ): """ Get the total dihedral energy (proper + improper). @@ -1212,11 +1310,14 @@ def getDihedralEnergy(self, time_series=False, dof=0, block="AUTO"): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. block : bool Whether to block until the process has finished running. @@ -1231,11 +1332,12 @@ def getDihedralEnergy(self, time_series=False, dof=0, block="AUTO"): "DIHED", time_series=time_series, unit=_Units.Energy.kcal_per_mol, - dof=dof, + region=region, + soft_core=soft_core, block=block, ) - def getCurrentDihedralEnergy(self, time_series=False, dof=0): + def getCurrentDihedralEnergy(self, time_series=False, region=0, soft_core=False): """ Get the current total dihedral energy (proper + improper). @@ -1245,11 +1347,14 @@ def getCurrentDihedralEnergy(self, time_series=False, dof=0): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. Returns ------- @@ -1257,9 +1362,13 @@ def getCurrentDihedralEnergy(self, time_series=False, dof=0): energy : :class:`Energy ` The total dihedral energy. """ - return self.getDihedralEnergy(time_series=time_series, dof=dof, block=False) + return self.getDihedralEnergy( + time_series=time_series, region=region, soft_core=soft_core, block=False + ) - def getElectrostaticEnergy(self, time_series=False, dof=0, block="AUTO"): + def getElectrostaticEnergy( + self, time_series=False, region=0, soft_core=False, block="AUTO" + ): """ Get the electrostatic energy. @@ -1269,11 +1378,14 @@ def getElectrostaticEnergy(self, time_series=False, dof=0, block="AUTO"): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. block : bool Whether to block until the process has finished running. @@ -1288,11 +1400,14 @@ def getElectrostaticEnergy(self, time_series=False, dof=0, block="AUTO"): "EEL", time_series=time_series, unit=_Units.Energy.kcal_per_mol, - dof=dof, + region=region, + soft_core=soft_core, block=block, ) - def getCurrentElectrostaticEnergy(self, time_series=False, dof=0): + def getCurrentElectrostaticEnergy( + self, time_series=False, region=0, soft_core=False + ): """ Get the current dihedral energy. @@ -1302,11 +1417,14 @@ def getCurrentElectrostaticEnergy(self, time_series=False, dof=0): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. Returns ------- @@ -1315,10 +1433,12 @@ def getCurrentElectrostaticEnergy(self, time_series=False, dof=0): The electrostatic energy. """ return self.getElectrostaticEnergy( - time_series=time_series, dof=dof, block=False + time_series=time_series, region=region, soft_core=soft_core, block=False ) - def getElectrostaticEnergy14(self, time_series=False, dof=0, block="AUTO"): + def getElectrostaticEnergy14( + self, time_series=False, region=0, soft_core=False, block="AUTO" + ): """ Get the electrostatic energy between atoms 1 and 4. @@ -1328,11 +1448,14 @@ def getElectrostaticEnergy14(self, time_series=False, dof=0, block="AUTO"): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. block : bool Whether to block until the process has finished running. @@ -1347,11 +1470,14 @@ def getElectrostaticEnergy14(self, time_series=False, dof=0, block="AUTO"): "14EEL", time_series=time_series, unit=_Units.Energy.kcal_per_mol, - dof=dof, + region=region, + soft_core=soft_core, block=block, ) - def getCurrentElectrostaticEnergy14(self, time_series=False, dof=0): + def getCurrentElectrostaticEnergy14( + self, time_series=False, region=0, soft_core=False + ): """ Get the current electrostatic energy between atoms 1 and 4. @@ -1361,11 +1487,14 @@ def getCurrentElectrostaticEnergy14(self, time_series=False, dof=0): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. Returns ------- @@ -1374,10 +1503,12 @@ def getCurrentElectrostaticEnergy14(self, time_series=False, dof=0): The electrostatic energy between atoms 1 and 4. """ return self.getElectrostaticEnergy14( - time_series=time_series, dof=dof, block=False + time_series=time_series, region=region, soft_core=False, block=False ) - def getVanDerWaalsEnergy(self, time_series=False, dof=0, block="AUTO"): + def getVanDerWaalsEnergy( + self, time_series=False, region=0, soft_core=False, block="AUTO" + ): """ Get the Van der Vaals energy. @@ -1387,11 +1518,14 @@ def getVanDerWaalsEnergy(self, time_series=False, dof=0, block="AUTO"): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. block : bool Whether to block until the process has finished running. @@ -1406,11 +1540,12 @@ def getVanDerWaalsEnergy(self, time_series=False, dof=0, block="AUTO"): "VDW", time_series=time_series, unit=_Units.Energy.kcal_per_mol, - dof=dof, + region=region, + soft_core=soft_core, block=block, ) - def getCurrentVanDerWaalsEnergy(self, time_series=False, dof=0): + def getCurrentVanDerWaalsEnergy(self, time_series=False, region=0, soft_core=False): """ Get the current Van der Vaals energy. @@ -1420,11 +1555,14 @@ def getCurrentVanDerWaalsEnergy(self, time_series=False, dof=0): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. Returns ------- @@ -1432,9 +1570,13 @@ def getCurrentVanDerWaalsEnergy(self, time_series=False, dof=0): energy : :class:`Energy ` The Van der Vaals energy. """ - return self.getVanDerWaalsEnergy(time_series=time_series, block=False, dof=dof) + return self.getVanDerWaalsEnergy( + time_series=time_series, block=False, region=region, soft_core=soft_core + ) - def getVanDerWaalsEnergy14(self, time_series=False, dof=0, block="AUTO"): + def getVanDerWaalsEnergy14( + self, time_series=False, region=0, soft_core=False, block="AUTO" + ): """ Get the Van der Vaals energy between atoms 1 and 4. @@ -1444,11 +1586,14 @@ def getVanDerWaalsEnergy14(self, time_series=False, dof=0, block="AUTO"): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. block : bool Whether to block until the process has finished running. @@ -1463,11 +1608,14 @@ def getVanDerWaalsEnergy14(self, time_series=False, dof=0, block="AUTO"): "14VDW", time_series=time_series, unit=_Units.Energy.kcal_per_mol, - dof=dof, + region=region, + soft_core=soft_core, block=block, ) - def getCurrentVanDerWaalsEnergy14(self, time_series=False, dof=0): + def getCurrentVanDerWaalsEnergy14( + self, time_series=False, region=0, soft_core=False + ): """ Get the current Van der Vaals energy between atoms 1 and 4. @@ -1477,11 +1625,14 @@ def getCurrentVanDerWaalsEnergy14(self, time_series=False, dof=0): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. Returns ------- @@ -1489,9 +1640,13 @@ def getCurrentVanDerWaalsEnergy14(self, time_series=False, dof=0): energy : :class:`Energy ` The Van der Vaals energy between atoms 1 and 4. """ - return self.getVanDerWaalsEnergy(time_series=time_series, block=False, dof=dof) + return self.getVanDerWaalsEnergy( + time_series=time_series, block=False, region=region, soft_core=soft_core + ) - def getHydrogenBondEnergy(self, time_series=False, dof=0, block="AUTO"): + def getHydrogenBondEnergy( + self, time_series=False, region=0, soft_core=False, block="AUTO" + ): """ Get the hydrogen bond energy. @@ -1501,11 +1656,14 @@ def getHydrogenBondEnergy(self, time_series=False, dof=0, block="AUTO"): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. block : bool Whether to block until the process has finished running. @@ -1520,11 +1678,14 @@ def getHydrogenBondEnergy(self, time_series=False, dof=0, block="AUTO"): "EHBOND", time_series=time_series, unit=_Units.Energy.kcal_per_mol, - dof=dof, + region=region, + soft_core=soft_core, block=block, ) - def getCurrentHydrogenBondEnergy(self, time_series=False, dof=0): + def getCurrentHydrogenBondEnergy( + self, time_series=False, region=0, soft_core=False + ): """ Get the current hydrogen bond energy. @@ -1534,11 +1695,14 @@ def getCurrentHydrogenBondEnergy(self, time_series=False, dof=0): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. Returns ------- @@ -1546,9 +1710,13 @@ def getCurrentHydrogenBondEnergy(self, time_series=False, dof=0): energy : :class:`Energy ` The hydrogen bond energy. """ - return self.getHydrogenBondEnergy(time_series=time_series, dof=dof, block=False) + return self.getHydrogenBondEnergy( + time_series=time_series, region=region, soft_core=soft_core, block=False + ) - def getRestraintEnergy(self, time_series=False, dof=0, block="AUTO"): + def getRestraintEnergy( + self, time_series=False, region=0, soft_core=False, block="AUTO" + ): """ Get the restraint energy. @@ -1558,11 +1726,14 @@ def getRestraintEnergy(self, time_series=False, dof=0, block="AUTO"): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. block : bool Whether to block until the process has finished running. @@ -1577,11 +1748,12 @@ def getRestraintEnergy(self, time_series=False, dof=0, block="AUTO"): "RESTRAINT", time_series=time_series, unit=_Units.Energy.kcal_per_mol, - dof=dof, + region=region, + soft_core=soft_core, block=block, ) - def getCurrentRestraintEnergy(self, time_series=False, dof=0): + def getCurrentRestraintEnergy(self, time_series=False, region=0, soft_core=False): """ Get the current restraint energy. @@ -1591,11 +1763,14 @@ def getCurrentRestraintEnergy(self, time_series=False, dof=0): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. block : bool Whether to block until the process has finished running. @@ -1606,9 +1781,13 @@ def getCurrentRestraintEnergy(self, time_series=False, dof=0): energy : :class:`Energy ` The restraint energy. """ - return self.getRestraintEnergy(time_series=time_series, dof=dof, block=False) + return self.getRestraintEnergy( + time_series=time_series, region=region, soft_core=soft_core, block=False + ) - def getPotentialEnergy(self, time_series=False, dof=0, block="AUTO"): + def getPotentialEnergy( + self, time_series=False, region=0, soft_core=False, block="AUTO" + ): """ Get the potential energy. @@ -1618,11 +1797,14 @@ def getPotentialEnergy(self, time_series=False, dof=0, block="AUTO"): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. block : bool Whether to block until the process has finished running. @@ -1637,11 +1819,12 @@ def getPotentialEnergy(self, time_series=False, dof=0, block="AUTO"): "EPTOT", times_series=time_series, unit=_Units.Energy.kcal_per_mol, - dof=dof, + region=region, + soft_core=soft_core, block=block, ) - def getCurrentPotentialEnergy(self, time_series=False, dof=0): + def getCurrentPotentialEnergy(self, time_series=False, region=0, soft_core=False): """ Get the current potential energy. @@ -1651,11 +1834,14 @@ def getCurrentPotentialEnergy(self, time_series=False, dof=0): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. Returns ------- @@ -1663,9 +1849,13 @@ def getCurrentPotentialEnergy(self, time_series=False, dof=0): energy : :class:`Energy ` The potential energy. """ - return self.getPotentialEnergy(time_series=time_series, dof=dof, block=False) + return self.getPotentialEnergy( + time_series=time_series, region=region, soft_core=soft_core, block=False + ) - def getKineticEnergy(self, time_series=False, dof=0, block="AUTO"): + def getKineticEnergy( + self, time_series=False, region=0, soft_core=False, block="AUTO" + ): """ Get the kinetic energy. @@ -1675,11 +1865,14 @@ def getKineticEnergy(self, time_series=False, dof=0, block="AUTO"): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. block : bool Whether to block until the process has finished running. @@ -1694,11 +1887,12 @@ def getKineticEnergy(self, time_series=False, dof=0, block="AUTO"): "EKTOT", time_series=time_series, unit=_Units.Energy.kcal_per_mol, - dof=dof, + region=region, + soft_core=soft_core, block=block, ) - def getCurrentKineticEnergy(self, time_series=False, dof=0): + def getCurrentKineticEnergy(self, time_series=False, region=0, soft_core=False): """ Get the current kinetic energy. @@ -1708,11 +1902,14 @@ def getCurrentKineticEnergy(self, time_series=False, dof=0): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. Returns ------- @@ -1720,9 +1917,13 @@ def getCurrentKineticEnergy(self, time_series=False, dof=0): energy : :class:`Energy ` The kinetic energy. """ - return self.getKineticEnergy(time_series=time_series, dof=dof, block=False) + return self.getKineticEnergy( + time_series=time_series, region=region, soft_core=soft_core, block=False + ) - def getNonBondedEnergy14(self, time_series=False, dof=0, block="AUTO"): + def getNonBondedEnergy14( + self, time_series=False, region=0, soft_core=False, block="AUTO" + ): """ Get the non-bonded energy between atoms 1 and 4. @@ -1732,11 +1933,14 @@ def getNonBondedEnergy14(self, time_series=False, dof=0, block="AUTO"): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. block : bool Whether to block until the process has finished running. @@ -1751,11 +1955,12 @@ def getNonBondedEnergy14(self, time_series=False, dof=0, block="AUTO"): "14NB", time_series=time_series, unit=_Units.Energy.kcal_per_mol, - dof=dof, + region=region, + soft_core=soft_core, block=block, ) - def getCurrentNonBondedEnergy14(self, time_series=False, dof=0): + def getCurrentNonBondedEnergy14(self, time_series=False, region=0, soft_core=False): """ Get the current non-bonded energy between atoms 1 and 4. @@ -1765,11 +1970,14 @@ def getCurrentNonBondedEnergy14(self, time_series=False, dof=0): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. Returns ------- @@ -1777,9 +1985,13 @@ def getCurrentNonBondedEnergy14(self, time_series=False, dof=0): energy : :class:`Energy ` The non-bonded energy between atoms 1 and 4. """ - return self.getNonBondedEnergy14(time_series=time_series, dof=dof, block=False) + return self.getNonBondedEnergy14( + time_series=time_series, region=region, soft_core=soft_core, block=False + ) - def getTotalEnergy(self, time_series=False, dof=0, block="AUTO"): + def getTotalEnergy( + self, time_series=False, region=0, soft_core=False, block="AUTO" + ): """ Get the total energy. @@ -1789,11 +2001,14 @@ def getTotalEnergy(self, time_series=False, dof=0, block="AUTO"): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. block : bool Whether to block until the process has finished running. @@ -1805,18 +2020,26 @@ def getTotalEnergy(self, time_series=False, dof=0, block="AUTO"): The total energy. """ - if not isinstance(dof, int): - raise TypeError("'dof' must be of type 'int'") + if not isinstance(region, int): + raise TypeError("'region' must be of type 'int'") else: - if dof < 0 or dof > 2: - raise ValueError("'dof' must be in range [0, 2]") + if region < 0 or region > 1: + raise ValueError("'region' must be in range [0, 1]") + + # Validate the soft-core flag. + if not isinstance(soft_core, bool): + raise TypeError("'soft_core' must be of type 'bool'.") - if isinstance(self._protocol, _Protocol.Minimisation) and dof < 2: + # Convert to the full index, region + soft_core. + idx = 2 * region + int(soft_core) + + if isinstance(self._protocol, _Protocol.Minimisation) and not soft_core: return self.getRecord( "ENERGY", time_series=time_series, unit=_Units.Energy.kcal_per_mol, - dof=dof, + region=region, + soft_core=soft_core, block=block, ) else: @@ -1824,11 +2047,12 @@ def getTotalEnergy(self, time_series=False, dof=0, block="AUTO"): "ETOT", time_series=time_series, unit=_Units.Energy.kcal_per_mol, - dof=dof, + region=region, + soft_core=soft_core, block=block, ) - def getCurrentTotalEnergy(self, time_series=False, dof=0): + def getCurrentTotalEnergy(self, time_series=False, region=0, soft_core=False): """ Get the current total energy. @@ -1838,11 +2062,14 @@ def getCurrentTotalEnergy(self, time_series=False, dof=0): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. Returns ------- @@ -1850,9 +2077,13 @@ def getCurrentTotalEnergy(self, time_series=False, dof=0): energy : :class:`Energy ` The total energy. """ - return self.getTotalEnergy(time_series=time_series, dof=dof, block=False) + return self.getTotalEnergy( + time_series=time_series, region=region, soft_core=soft_core, block=False + ) - def getCentreOfMassKineticEnergy(self, time_series=False, dof=0, block="AUTO"): + def getCentreOfMassKineticEnergy( + self, time_series=False, region=0, soft_core=False, block="AUTO" + ): """ Get the kinetic energy of the centre of mass in translation. @@ -1862,11 +2093,14 @@ def getCentreOfMassKineticEnergy(self, time_series=False, dof=0, block="AUTO"): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. block : bool Whether to block until the process has finished running. @@ -1881,11 +2115,14 @@ def getCentreOfMassKineticEnergy(self, time_series=False, dof=0, block="AUTO"): "EKCMT", time_series=time_series, unit=_Units.Energy.kcal_per_mol, - dof=dof, + region=region, + soft_core=soft_core, block=block, ) - def getCurrentCentreOfMassKineticEnergy(self, time_series=False, dof=0): + def getCurrentCentreOfMassKineticEnergy( + self, time_series=False, region=0, soft_core=False + ): """ Get the current kinetic energy of the centre of mass in translation. @@ -1895,11 +2132,14 @@ def getCurrentCentreOfMassKineticEnergy(self, time_series=False, dof=0): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. Returns ------- @@ -1908,10 +2148,10 @@ def getCurrentCentreOfMassKineticEnergy(self, time_series=False, dof=0): The centre of mass kinetic energy. """ return self.getCentreOfMassKineticEnergy( - time_series=time_series, dof=dof, block=False + time_series=time_series, region=region, soft_core=soft_core, block=False ) - def getVirial(self, time_series=False, dof=0, block="AUTO"): + def getVirial(self, time_series=False, region=0, soft_core=False, block="AUTO"): """ Get the virial. @@ -1921,11 +2161,14 @@ def getVirial(self, time_series=False, dof=0, block="AUTO"): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. block : bool Whether to block until the process has finished running. @@ -1936,9 +2179,15 @@ def getVirial(self, time_series=False, dof=0, block="AUTO"): virial : float The virial. """ - return self.getRecord("VIRIAL", time_series=time_series, dof=dof, block=block) + return self.getRecord( + "VIRIAL", + time_series=time_series, + region=region, + soft_core=soft_core, + block=block, + ) - def getCurrentVirial(self, time_series=False, dof=0): + def getCurrentVirial(self, time_series=False, region=0, soft_core=False): """ Get the current virial. @@ -1948,11 +2197,14 @@ def getCurrentVirial(self, time_series=False, dof=0): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. Returns ------- @@ -1960,9 +2212,13 @@ def getCurrentVirial(self, time_series=False, dof=0): virial : float The virial. """ - return self.getVirial(time_series=time_series, dof=dof, block=False) + return self.getVirial( + time_series=time_series, region=region, soft_core=soft_core, block=False + ) - def getTemperature(self, time_series=False, dof=0, block="AUTO"): + def getTemperature( + self, time_series=False, region=0, soft_core=False, block="AUTO" + ): """ Get the temperature. @@ -1972,11 +2228,14 @@ def getTemperature(self, time_series=False, dof=0, block="AUTO"): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. block : bool Whether to block until the process has finished running. @@ -1991,11 +2250,12 @@ def getTemperature(self, time_series=False, dof=0, block="AUTO"): "TEMP(K)", time_series=time_series, unit=_Units.Temperature.kelvin, - dof=dof, + region=region, + soft_core=soft_core, block=block, ) - def getCurrentTemperature(self, time_series=False, dof=0): + def getCurrentTemperature(self, time_series=False, region=0, soft_core=False): """ Get the current temperature. @@ -2005,11 +2265,14 @@ def getCurrentTemperature(self, time_series=False, dof=0): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. Returns ------- @@ -2017,9 +2280,11 @@ def getCurrentTemperature(self, time_series=False, dof=0): temperature : :class:`Temperature ` The temperature. """ - return self.getTemperature(time_series=time_series, dof=dof, block=False) + return self.getTemperature( + time_series=time_series, region=region, soft_core=soft_core, block=False + ) - def getPressure(self, time_series=False, dof=0, block="AUTO"): + def getPressure(self, time_series=False, region=0, soft_core=False, block="AUTO"): """ Get the pressure. @@ -2029,11 +2294,14 @@ def getPressure(self, time_series=False, dof=0, block="AUTO"): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. block : bool Whether to block until the process has finished running. @@ -2048,11 +2316,12 @@ def getPressure(self, time_series=False, dof=0, block="AUTO"): "PRESS", time_series=time_series, unit=_Units.Pressure.bar, - dof=dof, + region=region, + soft_core=soft_core, block=block, ) - def getCurrentPressure(self, time_series=False, dof=0): + def getCurrentPressure(self, time_series=False, region=0, soft_core=False): """ Get the current pressure. @@ -2062,11 +2331,14 @@ def getCurrentPressure(self, time_series=False, dof=0): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. Returns ------- @@ -2074,9 +2346,11 @@ def getCurrentPressure(self, time_series=False, dof=0): pressure : :class:`Pressure ` The pressure. """ - return self.getPressure(time_series=time_series, dof=dof, block=False) + return self.getPressure( + time_series=time_series, region=region, soft_core=soft_core, block=False + ) - def getVolume(self, time_series=False, dof=0, block="AUTO"): + def getVolume(self, time_series=False, region=0, soft_core=False, block="AUTO"): """ Get the volume. @@ -2086,11 +2360,14 @@ def getVolume(self, time_series=False, dof=0, block="AUTO"): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. block : bool Whether to block until the process has finished running. @@ -2105,11 +2382,12 @@ def getVolume(self, time_series=False, dof=0, block="AUTO"): "VOLUME", time_series=time_series, unit=_Units.Volume.angstrom3, - dof=dof, + region=region, + soft_core=soft_core, block=block, ) - def getCurrentVolume(self, time_series=False, dof=0): + def getCurrentVolume(self, time_series=False, region=0, soft_core=False): """ Get the current volume. @@ -2119,11 +2397,14 @@ def getCurrentVolume(self, time_series=False, dof=0): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. Returns ------- @@ -2131,9 +2412,11 @@ def getCurrentVolume(self, time_series=False, dof=0): volume : :class:`Volume ` The volume. """ - return self.getVolume(time_series=time_series, dof=dof, block=False) + return self.getVolume( + time_series=time_series, region=region, soft_core=soft_core, block=False + ) - def getDensity(self, time_series=False, dof=0, block="AUTO"): + def getDensity(self, time_series=False, region=0, soft_core=False, block="AUTO"): """ Get the density. @@ -2143,11 +2426,14 @@ def getDensity(self, time_series=False, dof=0, block="AUTO"): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. block : bool Whether to block until the process has finished running. @@ -2158,9 +2444,15 @@ def getDensity(self, time_series=False, dof=0, block="AUTO"): density : float The density. """ - return self.getRecord("DENSITY", time_series=time_series, dof=dof, block=block) + return self.getRecord( + "DENSITY", + time_series=time_series, + region=region, + soft_core=soft_core, + block=block, + ) - def getCurrentDensity(self, time_series=False, dof=0): + def getCurrentDensity(self, time_series=False, region=0, soft_core=False): """ Get the current density. @@ -2170,11 +2462,14 @@ def getCurrentDensity(self, time_series=False, dof=0): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. Returns ------- @@ -2182,9 +2477,11 @@ def getCurrentDensity(self, time_series=False, dof=0): density : float The density. """ - return self.getDensity(time_series=time_series, dof=dof, block=False) + return self.getDensity( + time_series=time_series, region=region, soft_core=soft_core, block=False + ) - def getDVDL(self, time_series=False, dof=0, block="AUTO"): + def getDVDL(self, time_series=False, region=0, soft_core=False, block="AUTO"): """ Get the gradient of the total energy with respect to lambda. @@ -2194,11 +2491,14 @@ def getDVDL(self, time_series=False, dof=0, block="AUTO"): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. block : bool Whether to block until the process has finished running. @@ -2209,9 +2509,15 @@ def getDVDL(self, time_series=False, dof=0, block="AUTO"): dv_dl : float The gradient of the total energy with respect to lambda. """ - return self.getRecord("DVDL", time_series=time_series, dof=dof, block=block) + return self.getRecord( + "DVDL", + time_series=time_series, + region=region, + soft_core=soft_core, + block=block, + ) - def getCurrentDVDL(self, time_series=False, dof=0): + def getCurrentDVDL(self, time_series=False, region=0, soft_core=False): """ Get the current gradient of the total energy with respect to lambda. @@ -2221,11 +2527,14 @@ def getCurrentDVDL(self, time_series=False, dof=0): time_series : bool Whether to return a list of time series records. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. Returns ------- @@ -2233,7 +2542,9 @@ def getCurrentDVDL(self, time_series=False, dof=0): dv_dl : float The current gradient of the total energy with respect to lambda. """ - return self.getDVDL(time_series=time_series, dof=dof, block=False) + return self.getDVDL( + time_series=time_series, region=region, soft_core=soft_core, block=False + ) def stdout(self, n=10): """ @@ -2253,9 +2564,6 @@ def stdout(self, n=10): # Flag that this isn't a header line. self._is_header = False - # Flag for the current degree of freedom for free energy simulations. - dof_flag = 0 - # Append any new lines to the stdout list. for line in _pygtail.Pygtail(self._stdout_file): self._stdout.append(line.rstrip()) @@ -2264,22 +2572,28 @@ def stdout(self, n=10): # Swap dictionary based on the protocol and the degre of freedom to # which the next block of records correspond. if isinstance(self._protocol, _Protocol._FreeEnergyMixin): - if "TI region 1" in line and dof_flag != 0: - stdout_dict = self._stdout_dict[0] - stdout_key = self._stdout_key[0] - dof_flag = 0 - elif "TI region 2" in line and dof_flag != 1: - stdout_dict = self._stdout_dict[1] - stdout_key = self._stdout_key[1] - dof_flag = 1 - elif "Softcore part" in line and dof_flag != 2: - stdout_dict = self._stdout_dict[2] - stdout_key = self._stdout_key[2] - dof_flag = 2 + if "TI region 1" in line: + self._current_region = 0 + elif "TI region 2" in line: + self._current_region = 2 + elif "Softcore part" in line and self._current_region == 0: + self._current_region = 1 + elif "Softcore part" in line and self._current_region == 2: + self._current_region = 3 + elif "Detailed TI info" in line: + # This flags that we should skip records until the start of + # the next set for the first TI region. + self._current_region = 4 # Default stdout dictionary. else: - stdout_dict = self._stdout_dict[0] - stdout_key = self._stdout_key[0] + self._current_region = 0 + + # Continue if we are ignoring this record block. + if self._current_region == 4: + continue + + stdout_dict = self._stdout_dict[self._current_region] + stdout_key = self._stdout_key[self._current_region] # Skip empty lines and summary reports. if len(line) > 0 and line[0] != "|" and line[0] != "-": @@ -2379,7 +2693,9 @@ def kill(self): if not self._process is None and self._process.isRunning(): self._process.kill() - def _get_stdout_record(self, key, time_series=False, unit=None, dof=0): + def _get_stdout_record( + self, key, time_series=False, unit=None, region=0, soft_core=False + ): """ Helper function to get a stdout record from the dictionary. @@ -2395,11 +2711,14 @@ def _get_stdout_record(self, key, time_series=False, unit=None, dof=0): unit : :class:`Type ` The unit to convert the record to. - dof : int - The degree of freedom to which the record corresponds. There will - only be more than one degree of freedom for FreeEnergy protocols, - where 1 indicates the second TI region and 2 is the softcore part - of the system (if present). + region : int + The region to which the record corresponds. There will only be more + than one region for FreeEnergy protocols, where 1 indicates the second + TI region. + + soft_core : bool + Whether to get the record for the soft-core part of the system for the + chosen region. Returns ------- @@ -2424,19 +2743,26 @@ def _get_stdout_record(self, key, time_series=False, unit=None, dof=0): if not isinstance(unit, _Type): raise TypeError("'unit' must be of type 'BioSimSpace.Types'") - # Validate the degree of freedom. - if not isinstance(dof, int): - raise TypeError("'dof' must be of type 'int'") + # Validate the region. + if not isinstance(region, int): + raise TypeError("'region' must be of type 'int'") else: - if dof < 0 or dof > 2: - raise ValueError("'dof' must be in range [0, 2]") + if region < 0 or region > 1: + raise ValueError("'region' must be in range [0, 1]") + + # Validate the soft-core flag. + if not isinstance(soft_core, bool): + raise TypeError("'soft_core' must be of type 'bool'.") + + # Convert to the full index, region + soft_core. + idx = 2 * region + int(soft_core) - # Extract the dictionary of stdout records for the specified degree of freedom. - stdout_dict = self._stdout_dict[dof] + # Extract the dictionary of stdout records for the specified region and soft-core flag. + stdout_dict = self._stdout_dict[idx] # Map the universal key to the original key used for this degree of freedom. try: - key = self._stdout_key[dof][key] + key = self._stdout_key[idx][key] except: return None diff --git a/tests/Sandpit/Exscientia/Process/test_amber.py b/tests/Sandpit/Exscientia/Process/test_amber.py index d31f029de..d4274a93c 100644 --- a/tests/Sandpit/Exscientia/Process/test_amber.py +++ b/tests/Sandpit/Exscientia/Process/test_amber.py @@ -261,32 +261,43 @@ def test_parse_fep_output(system, protocol): # Create a process using any system and the protocol. process = BSS.Process.Amber(system_copy, protocol) + # Assign the path to the output file. + if isinstance(protocol, BSS.Protocol.FreeEnergy): + out_file = "tests/Sandpit/Exscientia/output/amber_fep.out" + else: + out_file = "tests/Sandpit/Exscientia/output/amber_fep_min.out" + # Copy the existing output file into the working directory. - shutil.copyfile( - "tests/Sandpit/Exscientia/output/amber_fep.out", - process.workDir() + "/amber.out", - ) + shutil.copyfile(out_file, process.workDir() + "/amber.out") # Update the stdout record dictionaries. process.stdout(0) - # Get back the records for each degree of freedom. - records0 = process.getRecords(dof=0) - records1 = process.getRecords(dof=1) - records2 = process.getRecords(dof=2) + # Get back the records for each region and soft-core part. + records_ti0 = process.getRecords(region=0) + records_sc0 = process.getRecords(region=0, soft_core=True) + records_ti1 = process.getRecords(region=1) + records_sc1 = process.getRecords(region=1, soft_core=True) # Make sure NSTEP is present. - assert "NSTEP" in records0 + assert "NSTEP" in records_ti0 # Get the number of records. - num_records = len(records0["NSTEP"]) + num_records = len(records_ti0["NSTEP"]) # Now make sure that the records for the two TI regions contain the # same number of values. - for v0, v1 in zip(records0.values(), records1.values()): + for v0, v1 in zip(records_ti0.values(), records_ti1.values()): assert len(v0) == len(v1) == num_records - # Now check that are records for the softcore region contain the correct + # Now check that are records for the soft-core parts contain the correct # number of values. - for v in records2.values(): + for v in records_sc0.values(): assert len(v) == num_records + for k, v in records_sc1.items(): + assert len(v) == num_records + if isinstance(protocol, BSS.Protocol.FreeEnergy): + assert len(records_sc0) == len(records_sc1) + else: + assert len(records_sc0) == 0 + assert len(records_sc1) != 0 diff --git a/tests/Sandpit/Exscientia/output/amber_fep.out b/tests/Sandpit/Exscientia/output/amber_fep.out index 4be9d692f..42df4f9b6 100644 --- a/tests/Sandpit/Exscientia/output/amber_fep.out +++ b/tests/Sandpit/Exscientia/output/amber_fep.out @@ -1,95 +1,123 @@ ------------------------------------------------------- - Amber 20 PMEMD 2020 + Amber 22 PMEMD 2022 ------------------------------------------------------- -| PMEMD implementation of SANDER, Release 18 +| PMEMD implementation of SANDER, Release 22 | Executable base on git commit: 5582ead046263fa35196b75ad7a34d5162126b1e -| Compiled date/time: Thu Dec 22 17:21:43 2022 +| Compiled date/time: Wed May 17 14:14:31 2023 | Compiled on: rioja-rutgers-edu | Compiled by: taisung -| Run on 04/25/2023 at 10:37:33 +| Run on 05/22/2023 at 11:35:03 -| Executable path: /exs/shared/software/amber/gpu/amber-drug-discovery-boost/bin/pmemd.cuda -| Working directory: /tmp/tmpjmpap1nm -| Hostname: gaia-login0 +| Executable path: /usr/bin/pmemd.cuda.MPI +| Working directory: /scratch/protein_lig_30~lig_30a__Split1/free/Production +| Hostname: ip-10-70-134-167.ec2.internal +| WARNING: Stack usage limited by a hard resource limit of 10485760 bytes! +| If segment violations occur, get your sysadmin to increase the limit. [-O]verwriting output File Assignments: -| MDIN: amber.cfg -| MDOUT: amber.out -| INPCRD: amber.rst7 -| PARM: amber.prm7 -| RESTRT: amber.crd -| REFC: refc -| MDVEL: mdvel -| MDEN: mden -| MDCRD: amber.nc -| MDINFO: amber.nrg -| MDFRC: mdfrc +| MDIN: /scratch/protein_lig_30~lig_30a__Split1/free/Production/lambda_0.0000/ +| MDOUT: /scratch/protein_lig_30~lig_30a__Split1/free/Production/lambda_0.0000/ +| INPCRD: /scratch/protein_lig_30~lig_30a__Split1/free/Production/lambda_0.0000/ +| PARM: /scratch/protein_lig_30~lig_30a__Split1/free/Production/lambda_0.0000/ +| RESTRT: /scratch/protein_lig_30~lig_30a__Split1/free/Production/lambda_0.0000/ +| REFC: /scratch/protein_lig_30~lig_30a__Split1/free/Production/lambda_0.0000/ +| MDVEL: mdvel.000 +| MDEN: mden.000 +| MDCRD: /scratch/protein_lig_30~lig_30a__Split1/free/Production/lambda_0.0000/ +| MDINFO: /scratch/protein_lig_30~lig_30a__Split1/free/Production/lambda_0.0000/ +|LOGFILE: logfile.000 +| MDFRC: mdfrc.000 Here is the input file: -FreeEnergyEquilibration -&cntrl - ntpr=200, - ntwr=1000, - ntwx=1000, - ntxo=2, - irest=0, - ntx=1, - dt=0.002, - nstlim=100000, - ntc=2, - ntf=1, - cut=8.0, - iwrap=1, - ntb=1, - ntt=3, - gamma_ln=1.00000, - tempi=300.00, - temp0=300.00, - icfe=1, - ifsc=1, - mbar_states=11, - mbar_lambda=0.00000, 0.10000, 0.20000, 0.30000, 0.40000, 0.50000, 0.60000, 0 - clambda=0.00000, - timask1="@6484-6488", - timask2="@6489-6494", - scmask1="", - scmask2="@6494", - noshakemask="", - ig=-1, -/ - - -Note: ig = -1. Setting random seed to 746933 based on wallclock time in - microseconds. +FreeEnergy +&cntrl + ntpr=200, + ntwr=10000, + ntwx=10000, + ntxo=2, + irest=1, + ntx=5, + dt=0.002, + nstlim=1000, + ntc=2, + ntf=1, + cut=8.0, + iwrap=1, + ntr=1, + restraint_wt=10.0, + restraintmask="@6433,6470,6489-6490", + ntp=1, + pres0=1.01325, + barostat=2, + ntt=3, + gamma_ln=1.00000, + temp0=298.00, + icfe=1, + ifsc=1, + mbar_states=16, + mbar_lambda=0.00000, 0.06667, 0.13333, 0.20000, 0.26667, 0.33333, 0.40000, 0 + clambda=0.00000, + ifmbar=1, + logdvdl=1, + timask1="@6412-6455,6500", + timask2="@6456-6499,6501", + scmask1="@6453-6455", + scmask2="@6497-6499", + ig=-1, + numexchg=10, + gremd_acyc=1, + scalpha=0.5, + scbeta=1.0, + tishake=2, + gti_cut=1, + gti_output=1, + gti_add_sc=25, + gti_scale_beta=1, + gti_cut_sc_on=6, + gti_cut_sc_off=8, + gti_lam_sch=1, + gti_ele_sc=1, + gti_vdw_sc=1, + gti_cut_sc=2, + gti_ele_exp=2, + gti_vdw_exp=2, + gti_explicit_du=1, + gti_syn_mass=1, +/ + + +Note: ig = -1. Setting random seed to 958728 based on wallclock time in + microseconds and disabling the synchronization of random numbers + between tasks to improve performance. | irandom = 1, using AMBER's internal random number generator (default). - + |--------------------- INFORMATION ---------------------- | GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE. | Version 18.0.0 -| +| | 03/25/2018 -| +| | Implementation by: | Ross C. Walker (SDSC) | Scott Le Grand (nVIDIA) -| +| | Version 18 performance extensions by: | David Cerutti (Rutgers) -| +| | Precision model in use: | [SPFP] - Single Precision Forces, 64-bit Fixed Point | Accumulation. (Default) -| +| |-------------------------------------------------------- - + |----------------- CITATION INFORMATION ----------------- | | When publishing work that utilized the CUDA version @@ -116,13 +144,13 @@ Note: ig = -1. Setting random seed to 746933 based on wallclock time in | pp374-380, DOI: 10.1016/j.cpc.2012.09.022 | | When publishing work that utilized the CUDA version -| of TI, BAR, MBAR or FEP please cite the following -| publications in addition to the regular AMBER +| of TI, BAR, MBAR or FEP please cite the following +| publications in addition to the regular AMBER | GPU citations: | -| - Daniel J. Mermelstein; Charles Lin; Gard Nelson; +| - Daniel J. Mermelstein; Charles Lin; Gard Nelson; | Rachael Kretsch; J. Andrew McCammon; Ross C. Walker -| "Fast and Flexible GPU Accelerated Binding +| "Fast and Flexible GPU Accelerated Binding | Free Energy Calculations within the AMBER Molecular | Dynamics Package" J. Comp. Chem., 2018, | DOI: 10.1002/jcc.25187 @@ -136,30 +164,40 @@ Note: ig = -1. Setting random seed to 746933 based on wallclock time in | | |-------------------------------------------------------- - + |------------------- GPU DEVICE INFO -------------------- | +| Task ID: 0 | CUDA_VISIBLE_DEVICES: not set -| CUDA Capable Devices Detected: 1 +| CUDA Capable Devices Detected: 2 | CUDA Device ID in use: 0 -| CUDA Device Name: NVIDIA A10G -| CUDA Device Global Mem Size: 22731 MB -| CUDA Device Num Multiprocessors: 80 -| CUDA Device Core Freq: 1.71 GHz +| CUDA Device Name: Tesla M60 +| CUDA Device Global Mem Size: 7612 MB +| CUDA Device Num Multiprocessors: 16 +| CUDA Device Core Freq: 1.18 GHz | |-------------------------------------------------------- - - + +|---------------- GPU PEER TO PEER INFO ----------------- +| +| Peer to Peer support: ENABLED +| +| NCCL support: DISABLED +| +|-------------------------------------------------------- + + | Conditional Compilation Defines Used: +| MPI | PUBFFT | BINTRAJ | CUDA | EMIL -| Largest sphere to fit in unit cell has radius = 20.000 +| Largest sphere to fit in unit cell has radius = 20.145 | New format PARM file being parsed. -| Version = 1.000 Date = 04/25/23 Time = 10:37:29 +| Version = 1.000 Date = 05/22/23 Time = 11:34:48 | Note: 1-4 EEL scale factors are being read from the topology file. @@ -169,20 +207,20 @@ Note: ig = -1. Setting random seed to 746933 based on wallclock time in | Duplicated 0 dihedrals -------------------------------------------------------------------------------- - 1. RESOURCE USE: + 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd - NATOM = 6494 NTYPES = 7 NBONH = 6491 MBONA = 1 - NTHETH = 13 MTHETA = 0 NPHIH = 3 MPHIA = 0 - NHPARM = 0 NPARM = 0 NNB = 8671 NRES = 2163 - NBONA = 1 NTHETA = 0 NPHIA = 0 NUMBND = 5 - NUMANG = 3 NPTRA = 1 NATYP = 8 NPHB = 0 - IFBOX = 1 NMXRS = 6 IFCAP = 0 NEXTRA = 0 + NATOM = 6501 NTYPES = 13 NBONH = 6441 MBONA = 51 + NTHETH = 89 MTHETA = 70 NPHIH = 201 MPHIA = 143 + NHPARM = 0 NPARM = 0 NNB = 9019 NRES = 2149 + NBONA = 51 NTHETA = 70 NPHIA = 143 NUMBND = 17 + NUMANG = 13 NPTRA = 29 NATYP = 14 NPHB = 0 + IFBOX = 1 NMXRS = 44 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 8 8 8 -| Direct force subcell size = 5.0000 5.0000 5.0000 +| Direct force subcell size = 5.0364 5.0364 5.0364 BOX TYPE: RECTILINEAR @@ -190,34 +228,44 @@ Note: ig = -1. Setting random seed to 746933 based on wallclock time in 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- - + General flags: imin = 0, nmropt = 0 +Replica exchange + numexchg= 10, rem= 3 + Nature and format of input: - ntx = 1, irest = 0, ntrx = 1 + ntx = 5, irest = 1, ntrx = 1 Nature and format of output: - ntxo = 2, ntpr = 200, ntrx = 1, ntwr = 1000 - iwrap = 1, ntwx = 1000, ntwv = 0, ntwe = 0 + ntxo = 2, ntpr = 200, ntrx = 1, ntwr = 10000 + iwrap = 1, ntwx = 10000, ntwv = 0, ntwe = 0 ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: - ntf = 1, ntb = 1, igb = 0, nsnb = 25 + ntf = 1, ntb = 2, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 8.00000, intdiel = 1.00000 Frozen or restrained atoms: - ibelly = 0, ntr = 0 + ibelly = 0, ntr = 1 + restraint_wt = 10.00000 Molecular dynamics: - nstlim = 100000, nscm = 1000, nrespa = 1 + nstlim = 1000, nscm = 0, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = -1.00000 Langevin dynamics temperature regulation: - ig = 746933 - temp0 = 300.00000, tempi = 300.00000, gamma_ln= 1.00000 + ig = 958728 + temp0 = 298.00000, tempi = 0.00000, gamma_ln= 1.00000 + +Pressure regulation: + ntp = 1 + pres0 = 1.01325, comp = 44.60000, taup = 1.00000 + Monte-Carlo Barostat: + mcbarint = 100 SHAKE: ntc = 2, jfastw = 0 @@ -225,9 +273,13 @@ SHAKE: Free energy options: icfe = 1, ifsc = 1, klambda = 1 - clambda = 0.0000, scalpha = 0.5000, scbeta = 12.0000 + clambda = 0.0000, scalpha = 0.5000, scbeta = 1.0000 sceeorder = 2 - dynlmb = 0.0000 logdvdl = 0 + dynlmb = 0.0000 logdvdl = 1 + +FEP MBAR options: + ifmbar = 1, bar_intervall = 100 + mbar_states = 16 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 @@ -238,16944 +290,6431 @@ Free energy options: Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 - Box X = 40.000 Box Y = 40.000 Box Z = 40.000 + Box X = 40.291 Box Y = 40.291 Box Z = 40.291 Alpha = 90.000 Beta = 90.000 Gamma = 90.000 - NFFT1 = 40 NFFT2 = 40 NFFT3 = 40 + NFFT1 = 48 NFFT2 = 48 NFFT3 = 48 Cutoff= 8.000 Tol =0.100E-04 Ewald Coefficient = 0.34864 Interpolation order = 4 - TI Mask 1 @6484-6488; matches 5 atoms - TI Mask 2 @6489-6494; matches 6 atoms - TI region 1: 6488 atoms - TI region 2: 6489 atoms - SC Mask 2 @6494; matches 1 atoms -| mismatched mass: atom #1, mass #1, atom #2, mass #26486 1.00796491 15.9994 -| gti_syn_mass has been set to 0 + +| PMEMD ewald parallel performance parameters: +| block_fft = 0 +| fft_blk_y_divisor = 2 +| excl_recip = 0 +| excl_master = 0 +| atm_redist_freq = 320 + + LOADING THE CONSTRAINED ATOMS AS GROUPS + + + 5. REFERENCE ATOM COORDINATES + + + Mask @6433,6470,6489-6490; matches 4 atoms + TI Mask 1 @6412-6455,6500; matches 45 atoms + TI Mask 2 @6456-6499,6501; matches 45 atoms + TI region 1: 6456 atoms + TI region 2: 6456 atoms + SC Mask 1 @6453-6455; matches 3 atoms + SC Mask 2 @6497-6499; matches 3 atoms + + MBAR - lambda values considered: + 16 total: 0.0000 0.0667 0.1333 0.2000 0.2667 0.3333 0.4000 0.4667 0.5333 0.6000 0.6667 0.7333 0.8000 0.8667 0.9333 1.0000 + Extra energies will be computed 10 times. |-------------------------------------------------------------------------------------------- | Extra TI control variables -| gti_add_sc = 1, gti_ele_gauss = 0, gti_auto_alpha = 0, gti_scale_beta = 0 -| gti_ele_exp = 2, gti_vdw_exp = 6, gti_ele_sc = 0, gti_vdw_sc = 0 -| gti_cut = 1, gti_cut_sc = 0 -| gti_cut_sc_on = 0.0000, gti_cut_sc_off = 0.0000 +| gti_add_sc = 25, gti_ele_gauss = 0, gti_auto_alpha = 0, gti_scale_beta = 1 +| gti_ele_exp = 2, gti_vdw_exp = 2, gti_ele_sc = 1, gti_vdw_sc = 1 +| gti_cut = 1, gti_cut_sc = 2 +, gti_explicit_du = 1 +| gti_cut_sc_on = 6.0000, gti_cut_sc_off = 8.0000 |-------------------------------------------------------------------------------------------- +| MONTE CARLO BAROSTAT IMPORTANT NOTE: +| The Monte-Carlo barostat does not require the virial to adjust the system volume. +| Since it is an expensive calculation, it is skipped for efficiency. A side-effect +| is that the reported pressure is always 0 because it is not calculated. -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- - + begin time read from input coords = 0.000 ps - - Number of triangulated 3-point waters found: 2161 - Removing shake constraints from H LIG *** -- H LIG *** - WARNING: Large deviation of .333 detected in equilibrium bond length for - SHAKEn TI atoms 6484 6486 and 6489 6491 - WARNING: Large deviation of .333 detected in equilibrium bond length for - SHAKEn TI atoms 6489 6491 and 6484 6486 - Coordinates for common atoms will be synchronized from V0. + +| REMD: Pressure/volume correction to exchange calc active for TREMD/HREMD. + Molecule 2146 is partially softcore + Molecule 2147 is partially softcore + Molecule 2148 is partially softcore + Molecule 2149 is partially softcore + Number of triangulated 3-point waters found: 2133 + WARNING: SHAKEn bond for atoms 6413 6453 is partially softcore. + WARNING: SHAKEn bond for atoms 6413 6454 is partially softcore. + WARNING: SHAKEn bond for atoms 6413 6455 is partially softcore. + WARNING: SHAKEn bond for atoms 6457 6497 is partially softcore. + WARNING: SHAKEn bond for atoms 6457 6498 is partially softcore. + WARNING: SHAKEn bond for atoms 6457 6499 is partially softcore. + Coordinates for common atoms will be synchronized from V0. Consider using noshake mask or disabling SHAKE. Number of shake restraints removed in TI region 1 : 0 - Number of shake restraints removed in TI region 2 : 1 + Number of shake restraints removed in TI region 2 : 0 - Sum of charges for TI region 1 = 0.00000000 + Sum of charges for TI region 1 = 0.61820003 Skip neutralizing charges... - Sum of charges for TI region 2 = -0.00000000 + Sum of charges for TI region 2 = 0.00000000 Skip neutralizing charges... | Dynamic Memory, Types Used: -| Reals 363361 -| Integers 277334 +| Reals 599438 +| Integers 475900 -| Nonbonded Pairs Initial Allocation: 1084660 +| Nonbonded Pairs Initial Allocation: 1482228 | GPU memory information (estimate): -| KB of GPU memory in use: 44317 -| KB of CPU memory in use: 14077 +| KB of GPU memory in use: 49385 +| KB of CPU memory in use: 19049 + +| Running AMBER/MPI version on 1 MPI task + -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- - DOF for the SC part 2 of the system: 3 - -| TI region 1 - - - NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 452.95 PRESS = 0.0 - Etot = -22038.2878 EKtot = 5840.3473 EPtot = -27878.6351 - BOND = 2220.2471 ANGLE = 3.3530 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 5504.2303 - EELEC = -35606.4655 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 34.5464 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 452.86 PRESS = 0.0 - Etot = -22037.6791 EKtot = 5840.9560 EPtot = -27878.6351 - BOND = 2220.2471 ANGLE = 3.3530 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 5504.2303 - EELEC = -35606.4655 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 34.5464 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 5097.79 - SC_Etot= 15.1955 SC_EKtot= 15.1954 SC_EPtot = 0.0000 - SC_BOND= 0.0000 SC_ANGLE= 0.0000 SC_DIHED = 0.0000 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 200 TIME(PS) = 0.400 TEMP(K) = 202.96 PRESS = 0.0 - Etot = -20336.9865 EKtot = 2616.9051 EPtot = -22953.8916 - BOND = 0.0000 ANGLE = 4.7527 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3909.9162 - EELEC = -26868.5605 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.6732 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 200 TIME(PS) = 0.400 TEMP(K) = 203.87 PRESS = 0.0 - Etot = -20324.3832 EKtot = 2629.5083 EPtot = -22953.8916 - BOND = 0.0000 ANGLE = 4.7527 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3909.9162 - EELEC = -26868.5605 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.6732 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 215.38 - SC_Etot= 3.3865 SC_EKtot= 0.6420 SC_EPtot = 2.7445 - SC_BOND= 2.0319 SC_ANGLE= 0.0355 SC_DIHED = 0.6770 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 400 TIME(PS) = 0.800 TEMP(K) = 231.66 PRESS = 0.0 - Etot = -19528.4939 EKtot = 2987.0280 EPtot = -22515.5220 - BOND = 0.0000 ANGLE = 4.3710 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3822.2590 - EELEC = -26342.1520 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.6885 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 400 TIME(PS) = 0.800 TEMP(K) = 231.90 PRESS = 0.0 - Etot = -19524.5226 EKtot = 2990.9994 EPtot = -22515.5220 - BOND = 0.0000 ANGLE = 4.3710 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3822.2590 - EELEC = -26342.1520 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.6885 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 92.30 - SC_Etot= 1.0202 SC_EKtot= 0.2751 SC_EPtot = 0.7451 - SC_BOND= 0.1275 SC_ANGLE= 0.0880 SC_DIHED = 0.5296 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 600 TIME(PS) = 1.200 TEMP(K) = 246.84 PRESS = 0.0 - Etot = -18975.5564 EKtot = 3182.7786 EPtot = -22158.3350 - BOND = 0.0000 ANGLE = 3.8834 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3800.3888 - EELEC = -25962.6072 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.6954 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 600 TIME(PS) = 1.200 TEMP(K) = 248.31 PRESS = 0.0 - Etot = -18955.6372 EKtot = 3202.6977 EPtot = -22158.3350 - BOND = 0.0000 ANGLE = 3.8834 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3800.3888 - EELEC = -25962.6072 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.6954 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 182.78 - SC_Etot= 1.8907 SC_EKtot= 0.5448 SC_EPtot = 1.3458 - SC_BOND= 0.7434 SC_ANGLE= 0.0335 SC_DIHED = 0.5689 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 800 TIME(PS) = 1.600 TEMP(K) = 261.28 PRESS = 0.0 - Etot = -18466.8570 EKtot = 3368.8768 EPtot = -21835.7338 - BOND = 0.0000 ANGLE = 4.1212 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3504.8305 - EELEC = -25344.6855 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.6565 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 800 TIME(PS) = 1.600 TEMP(K) = 261.99 PRESS = 0.0 - Etot = -18456.6301 EKtot = 3379.1037 EPtot = -21835.7338 - BOND = 0.0000 ANGLE = 4.1212 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3504.8305 - EELEC = -25344.6855 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.6565 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 56.32 - SC_Etot= 1.5032 SC_EKtot= 0.1679 SC_EPtot = 1.3353 - SC_BOND= 0.9609 SC_ANGLE= 0.3325 SC_DIHED = 0.0419 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 1000 TIME(PS) = 2.000 TEMP(K) = 274.66 PRESS = 0.0 - Etot = -18066.0121 EKtot = 3541.3880 EPtot = -21607.4001 - BOND = 0.0000 ANGLE = 4.1022 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3637.1064 - EELEC = -25248.6087 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.7793 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 1000 TIME(PS) = 2.000 TEMP(K) = 275.01 PRESS = 0.0 - Etot = -18060.3810 EKtot = 3547.0191 EPtot = -21607.4001 - BOND = 0.0000 ANGLE = 4.1022 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3637.1064 - EELEC = -25248.6087 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.7793 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 104.97 - SC_Etot= 0.5783 SC_EKtot= 0.3129 SC_EPtot = 0.2654 - SC_BOND= 0.0001 SC_ANGLE= 0.2420 SC_DIHED = 0.0233 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 1200 TIME(PS) = 2.400 TEMP(K) = 283.23 PRESS = 0.0 - Etot = -17729.8204 EKtot = 3651.9790 EPtot = -21381.7995 - BOND = 0.0000 ANGLE = 5.3251 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3235.1059 - EELEC = -24622.2305 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 44.0564 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 1200 TIME(PS) = 2.400 TEMP(K) = 284.17 PRESS = 0.0 - Etot = -17716.6498 EKtot = 3665.1497 EPtot = -21381.7995 - BOND = 0.0000 ANGLE = 5.3251 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3235.1059 - EELEC = -24622.2305 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 44.0564 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 386.30 - SC_Etot= 1.9032 SC_EKtot= 1.1515 SC_EPtot = 0.7517 - SC_BOND= 0.1874 SC_ANGLE= 0.3583 SC_DIHED = 0.2060 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 1400 TIME(PS) = 2.800 TEMP(K) = 283.69 PRESS = 0.0 - Etot = -17541.7292 EKtot = 3657.8538 EPtot = -21199.5830 - BOND = 0.0000 ANGLE = 5.1865 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3398.9663 - EELEC = -24603.7358 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.3162 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 1400 TIME(PS) = 2.800 TEMP(K) = 283.93 PRESS = 0.0 - Etot = -17537.5277 EKtot = 3662.0553 EPtot = -21199.5830 - BOND = 0.0000 ANGLE = 5.1865 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3398.9663 - EELEC = -24603.7358 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.3162 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 206.53 - SC_Etot= 1.5075 SC_EKtot= 0.6156 SC_EPtot = 0.8918 - SC_BOND= 0.4373 SC_ANGLE= 0.4284 SC_DIHED = 0.0261 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 1600 TIME(PS) = 3.200 TEMP(K) = 288.73 PRESS = 0.0 - Etot = -17410.8691 EKtot = 3722.9180 EPtot = -21133.7871 - BOND = 0.0000 ANGLE = 4.9767 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3350.0002 - EELEC = -24488.7640 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.8239 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 1600 TIME(PS) = 3.200 TEMP(K) = 289.29 PRESS = 0.0 - Etot = -17402.5695 EKtot = 3731.2175 EPtot = -21133.7871 - BOND = 0.0000 ANGLE = 4.9767 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3350.0002 - EELEC = -24488.7640 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.8239 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 230.21 - SC_Etot= 2.3957 SC_EKtot= 0.6862 SC_EPtot = 1.7095 - SC_BOND= 0.5621 SC_ANGLE= 1.1280 SC_DIHED = 0.0194 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - + DOF for the SC part 1 of the system: 6 + SHAKE constraints in the SC region: 3 + DOF for the SC part 2 of the system: 6 + SHAKE constraints in the SC region: 3 -| TI region 1 - - - NSTEP = 1800 TIME(PS) = 3.600 TEMP(K) = 286.61 PRESS = 0.0 - Etot = -17327.5787 EKtot = 3695.4572 EPtot = -21023.0360 - BOND = 0.0000 ANGLE = 6.8129 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3303.7315 - EELEC = -24333.5804 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.3121 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 1800 TIME(PS) = 3.600 TEMP(K) = 287.43 PRESS = 0.0 - Etot = -17315.8280 EKtot = 3707.2079 EPtot = -21023.0360 - BOND = 0.0000 ANGLE = 6.8129 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3303.7315 - EELEC = -24333.5804 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.3121 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 53.13 - SC_Etot= 2.5742 SC_EKtot= 0.1584 SC_EPtot = 2.4158 - SC_BOND= 0.5395 SC_ANGLE= 0.1058 SC_DIHED = 1.7705 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 40.00000 -wrapping first mol.: 0.00000 0.00000 40.00000 - -| TI region 1 - - - NSTEP = 2000 TIME(PS) = 4.000 TEMP(K) = 289.36 PRESS = 0.0 - Etot = -17215.7218 EKtot = 3730.9967 EPtot = -20946.7186 - BOND = 0.0000 ANGLE = 6.3745 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3380.1272 - EELEC = -24333.2203 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.0254 - ------------------------------------------------------------------------------ - - -| TI region 2 +MBAR Energy analysis: +Energy at 0.0000 = -21577.662473 +Energy at 0.0667 = -21575.016620 +Energy at 0.1333 = -21558.650663 +Energy at 0.2000 = -21520.306786 +Energy at 0.2667 = -21456.804779 +Energy at 0.3333 = -21369.086296 +Energy at 0.4000 = -21261.221098 +Energy at 0.4667 = -21139.573946 +Energy at 0.5333 = -21011.890002 +Energy at 0.6000 = -20886.389789 +Energy at 0.6667 = -20771.132766 +Energy at 0.7333 = -20673.343195 +Energy at 0.8000 = -20598.884140 +Energy at 0.8667 = -20551.509761 +Energy at 0.9333 = -20530.475966 +Energy at 1.0000 = -20527.018427 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 200 TIME(PS) = 0.400 TEMP(K) = 299.11 PRESS = 0.0 + Etot = -17729.5249 EKtot = 3848.1375 EPtot = -21577.6625 + BOND = 8.1288 ANGLE = 104.5238 DIHED = 4.3669 + 1-4 NB = 4.9543 1-4 EEL = -33.5151 VDWAALS = 3094.9338 + EELEC = -24762.7269 EHBOND = 0.0000 RESTRAINT = 1.6720 + EAMBER (non-restraint) = -21579.3344 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65483.6402 + Density = 0.9930 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 1 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.9431 SC_EKtot= 0.0000 SC_EPtot = 0.9431 + SC_BOND= 0.0000 SC_ANGLE= 0.9419 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 200 TIME(PS) = 0.400 TEMP(K) = 299.11 PRESS = 0.0 + Etot = -17729.5249 EKtot = 3848.1375 EPtot = -21577.6625 + BOND = 8.1288 ANGLE = 104.5238 DIHED = 4.3669 + 1-4 NB = 4.9543 1-4 EEL = -33.5151 VDWAALS = 3094.9338 + EELEC = -24762.7269 EHBOND = 0.0000 RESTRAINT = 1.6720 + EAMBER (non-restraint) = -21579.3344 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65483.6402 + Density = 0.9930 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 1 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.9431 SC_EKtot= 0.0000 SC_EPtot = 0.9431 + SC_BOND= 0.0000 SC_ANGLE= 0.9419 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -3.78774 1.00000 0.00000 -0.00000 +TI 2 vDW -4.22919 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -3.7877 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 8.12877 1.00000 0.00000 -0.00000 +TI 2 Bond 424.96864 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 8.1288 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 104.52381 1.00000 0.00000 -0.00000 +TI 2 Angle 221.53412 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 104.5238 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 4.36687 1.00000 0.00000 -0.00000 +TI 2 Torsion 4.81268 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 4.3669 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -33.51509 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -33.51509 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -33.5151 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 4.95429 1.00000 0.00000 -0.00000 +TI 2 VDW14 4.88198 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 4.9543 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 223.62019 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 447.61572 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 223.6202 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -108.96675 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 31.01459 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -108.9668 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 180.59123 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -47.72422 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02504 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0250 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01409 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21439.240358 +Energy at 0.0667 = -21436.569044 +Energy at 0.1333 = -21420.047126 +Energy at 0.2000 = -21381.348536 +Energy at 0.2667 = -21317.294906 +Energy at 0.3333 = -21228.898916 +Energy at 0.4000 = -21120.365162 +Energy at 0.4667 = -20998.249282 +Energy at 0.5333 = -20870.529218 +Energy at 0.6000 = -20745.673330 +Energy at 0.6667 = -20631.944284 +Energy at 0.7333 = -20536.599769 +Energy at 0.8000 = -20465.163662 +Energy at 0.8667 = -20420.532635 +Energy at 0.9333 = -20401.003846 +Energy at 1.0000 = -20397.814094 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 400 TIME(PS) = 0.800 TEMP(K) = 289.77 PRESS = 0.0 + Etot = -17711.2914 EKtot = 3727.9490 EPtot = -21439.2404 + BOND = 6.9047 ANGLE = 106.8872 DIHED = 4.6870 + 1-4 NB = 6.2270 1-4 EEL = -33.8221 VDWAALS = 2992.4854 + EELEC = -24524.7962 EHBOND = 0.0000 RESTRAINT = 2.1867 + EAMBER (non-restraint) = -21441.4271 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65483.6402 + Density = 0.9930 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 1 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 1.3105 SC_EKtot= 0.0000 SC_EPtot = 1.3105 + SC_BOND= 0.0000 SC_ANGLE= 1.3093 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 400 TIME(PS) = 0.800 TEMP(K) = 289.77 PRESS = 0.0 + Etot = -17711.2914 EKtot = 3727.9490 EPtot = -21439.2404 + BOND = 6.9047 ANGLE = 106.8872 DIHED = 4.6870 + 1-4 NB = 6.2270 1-4 EEL = -33.8221 VDWAALS = 2992.4854 + EELEC = -24524.7962 EHBOND = 0.0000 RESTRAINT = 2.1867 + EAMBER (non-restraint) = -21441.4271 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65483.6402 + Density = 0.9930 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 1 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 1.3105 SC_EKtot= 0.0000 SC_EPtot = 1.3105 + SC_BOND= 0.0000 SC_ANGLE= 1.3093 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -8.38790 1.00000 0.00000 -0.00000 +TI 2 vDW -8.80211 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -8.3879 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 6.90466 1.00000 0.00000 -0.00000 +TI 2 Bond 372.16983 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 6.9047 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 106.88716 1.00000 0.00000 -0.00000 +TI 2 Angle 231.91791 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 106.8872 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 4.68699 1.00000 0.00000 -0.00000 +TI 2 Torsion 5.49596 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 4.6870 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -33.82209 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -33.82209 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -33.8221 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 6.22705 1.00000 0.00000 -0.00000 +TI 2 VDW14 6.15702 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 6.2270 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 222.14294 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 491.71686 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 222.1429 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -105.98516 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 49.38881 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -105.9852 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 171.58531 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -46.99742 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02487 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0249 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01400 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21537.682347 +Energy at 0.0667 = -21534.670490 +Energy at 0.1333 = -21516.042457 +Energy at 0.2000 = -21472.411707 +Energy at 0.2667 = -21400.197543 +Energy at 0.3333 = -21300.547867 +Energy at 0.4000 = -21178.215470 +Energy at 0.4667 = -21040.616950 +Energy at 0.5333 = -20896.800753 +Energy at 0.6000 = -20756.421596 +Energy at 0.6667 = -20628.973879 +Energy at 0.7333 = -20522.836509 +Energy at 0.8000 = -20444.216791 +Energy at 0.8667 = -20395.826047 +Energy at 0.9333 = -20374.920894 +Energy at 1.0000 = -20371.525694 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 600 TIME(PS) = 1.200 TEMP(K) = 299.61 PRESS = 0.0 + Etot = -17683.1326 EKtot = 3854.5497 EPtot = -21537.6823 + BOND = 7.4462 ANGLE = 101.3144 DIHED = 3.5441 + 1-4 NB = 7.4910 1-4 EEL = -33.9679 VDWAALS = 3115.5266 + EELEC = -24743.2707 EHBOND = 0.0000 RESTRAINT = 4.2340 + EAMBER (non-restraint) = -21541.9164 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65483.6402 + Density = 0.9930 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 1 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.6102 SC_EKtot= 0.0000 SC_EPtot = 0.6102 + SC_BOND= 0.0000 SC_ANGLE= 0.6090 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 600 TIME(PS) = 1.200 TEMP(K) = 299.61 PRESS = 0.0 + Etot = -17683.1326 EKtot = 3854.5497 EPtot = -21537.6823 + BOND = 7.4462 ANGLE = 101.3144 DIHED = 3.5441 + 1-4 NB = 7.4910 1-4 EEL = -33.9679 VDWAALS = 3115.5266 + EELEC = -24743.2707 EHBOND = 0.0000 RESTRAINT = 4.2340 + EAMBER (non-restraint) = -21541.9164 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65483.6402 + Density = 0.9930 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 1 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.6102 SC_EKtot= 0.0000 SC_EPtot = 0.6102 + SC_BOND= 0.0000 SC_ANGLE= 0.6090 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW 8.28748 1.00000 0.00000 -0.00000 +TI 2 vDW 7.85305 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= 8.2875 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 7.44616 1.00000 0.00000 -0.00000 +TI 2 Bond 511.47566 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 7.4462 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 101.31441 1.00000 0.00000 -0.00000 +TI 2 Angle 227.07543 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 101.3144 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 3.54408 1.00000 0.00000 -0.00000 +TI 2 Torsion 4.16326 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 3.5441 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -33.96791 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -33.96791 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -33.9679 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 7.49104 1.00000 0.00000 -0.00000 +TI 2 VDW14 7.41389 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 7.4910 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 229.30705 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 466.86996 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 229.3071 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -120.75315 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 53.10169 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -120.7532 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 172.88460 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -46.74022 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02515 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0251 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01415 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21575.288851 +Energy at 0.0667 = -21572.577471 +Energy at 0.1333 = -21555.807646 +Energy at 0.2000 = -21516.527754 +Energy at 0.2667 = -21451.509943 +Energy at 0.3333 = -21361.779403 +Energy at 0.4000 = -21251.602644 +Energy at 0.4667 = -21127.641144 +Energy at 0.5333 = -20998.024577 +Energy at 0.6000 = -20871.431998 +Energy at 0.6667 = -20756.410211 +Energy at 0.7333 = -20660.526089 +Energy at 0.8000 = -20589.423850 +Energy at 0.8667 = -20545.617785 +Energy at 0.9333 = -20526.681524 +Energy at 1.0000 = -20523.605373 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 800 TIME(PS) = 1.600 TEMP(K) = 299.47 PRESS = 0.0 + Etot = -17722.6422 EKtot = 3852.6466 EPtot = -21575.2889 + BOND = 4.9038 ANGLE = 99.0835 DIHED = 5.0587 + 1-4 NB = 7.7230 1-4 EEL = -34.1915 VDWAALS = 3116.6282 + EELEC = -24776.1092 EHBOND = 0.0000 RESTRAINT = 1.6146 + EAMBER (non-restraint) = -21576.9034 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65208.5899 + Density = 0.9972 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 1 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.6131 SC_EKtot= 0.0000 SC_EPtot = 0.6131 + SC_BOND= 0.0000 SC_ANGLE= 0.6119 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 800 TIME(PS) = 1.600 TEMP(K) = 299.47 PRESS = 0.0 + Etot = -17722.6422 EKtot = 3852.6466 EPtot = -21575.2889 + BOND = 4.9038 ANGLE = 99.0835 DIHED = 5.0587 + 1-4 NB = 7.7230 1-4 EEL = -34.1915 VDWAALS = 3116.6282 + EELEC = -24776.1092 EHBOND = 0.0000 RESTRAINT = 1.6146 + EAMBER (non-restraint) = -21576.9034 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65208.5899 + Density = 0.9972 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 1 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.6131 SC_EKtot= 0.0000 SC_EPtot = 0.6131 + SC_BOND= 0.0000 SC_ANGLE= 0.6119 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -3.19689 1.00000 0.00000 -0.00000 +TI 2 vDW -3.62927 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -3.1969 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 4.90379 1.00000 0.00000 -0.00000 +TI 2 Bond 454.66375 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 4.9038 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 99.08354 1.00000 0.00000 -0.00000 +TI 2 Angle 229.15761 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 99.0835 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 5.05874 1.00000 0.00000 -0.00000 +TI 2 Torsion 5.13801 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 5.0587 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -34.19149 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -34.19149 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -34.1915 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 7.72301 1.00000 0.00000 -0.00000 +TI 2 VDW14 7.64899 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 7.7230 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 219.26328 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 452.61542 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 219.2633 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -87.33041 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 31.33487 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -87.3304 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 171.06729 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -47.35824 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02527 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0253 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01422 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21551.534399 +Energy at 0.0667 = -21548.736211 +Energy at 0.1333 = -21531.429028 +Energy at 0.2000 = -21490.887367 +Energy at 0.2667 = -21423.770951 +Energy at 0.3333 = -21331.121804 +Energy at 0.4000 = -21217.321593 +Energy at 0.4667 = -21089.222121 +Energy at 0.5333 = -20955.195026 +Energy at 0.6000 = -20824.191537 +Energy at 0.6667 = -20705.048904 +Energy at 0.7333 = -20605.623326 +Energy at 0.8000 = -20531.815077 +Energy at 0.8667 = -20486.299839 +Energy at 0.9333 = -20466.613129 +Energy at 1.0000 = -20463.414345 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 1000 TIME(PS) = 2.000 TEMP(K) = 302.90 PRESS = 0.0 + Etot = -17654.6563 EKtot = 3896.8781 EPtot = -21551.5344 + BOND = 7.0639 ANGLE = 101.2149 DIHED = 5.1798 + 1-4 NB = 6.2916 1-4 EEL = -32.5264 VDWAALS = 3100.5103 + EELEC = -24740.8102 EHBOND = 0.0000 RESTRAINT = 1.5416 + EAMBER (non-restraint) = -21553.0760 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65186.3948 + Density = 0.9975 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 1 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.7747 SC_EKtot= 0.0000 SC_EPtot = 0.7747 + SC_BOND= 0.0000 SC_ANGLE= 0.7735 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 1000 TIME(PS) = 2.000 TEMP(K) = 302.90 PRESS = 0.0 + Etot = -17654.6563 EKtot = 3896.8781 EPtot = -21551.5344 + BOND = 7.0639 ANGLE = 101.2149 DIHED = 5.1798 + 1-4 NB = 6.2916 1-4 EEL = -32.5264 VDWAALS = 3100.5103 + EELEC = -24740.8102 EHBOND = 0.0000 RESTRAINT = 1.5416 + EAMBER (non-restraint) = -21553.0760 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65186.3948 + Density = 0.9975 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 1 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.7747 SC_EKtot= 0.0000 SC_EPtot = 0.7747 + SC_BOND= 0.0000 SC_ANGLE= 0.7735 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -2.91604 1.00000 0.00000 -0.00000 +TI 2 vDW -3.32517 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -2.9160 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 7.06392 1.00000 0.00000 -0.00000 +TI 2 Bond 446.83586 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 7.0639 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 101.21489 1.00000 0.00000 -0.00000 +TI 2 Angle 225.66711 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 101.2149 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 5.17976 1.00000 0.00000 -0.00000 +TI 2 Torsion 9.11684 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 5.1798 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -32.52635 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -32.52635 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -32.5264 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 6.29162 1.00000 0.00000 -0.00000 +TI 2 VDW14 6.22418 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 6.2916 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 210.39702 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 448.83118 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 210.3970 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -113.63854 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 40.14542 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -113.6385 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 172.74570 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -45.06803 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02516 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0252 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01416 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21538.493318 +Energy at 0.0667 = -21535.676409 +Energy at 0.1333 = -21518.253474 +Energy at 0.2000 = -21477.440854 +Energy at 0.2667 = -21409.875832 +Energy at 0.3333 = -21316.604697 +Energy at 0.4000 = -21202.027527 +Energy at 0.4667 = -21073.012846 +Energy at 0.5333 = -20937.926751 +Energy at 0.6000 = -20805.673935 +Energy at 0.6667 = -20685.011124 +Energy at 0.7333 = -20583.754615 +Energy at 0.8000 = -20507.969193 +Energy at 0.8667 = -20460.799338 +Energy at 0.9333 = -20440.251475 +Energy at 1.0000 = -20436.902827 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 1200 TIME(PS) = 2.400 TEMP(K) = 300.71 PRESS = 0.0 + Etot = -17669.8179 EKtot = 3868.6754 EPtot = -21538.4933 + BOND = 11.3589 ANGLE = 99.6080 DIHED = 3.9954 + 1-4 NB = 5.3977 1-4 EEL = -33.7170 VDWAALS = 3146.5122 + EELEC = -24775.8538 EHBOND = 0.0000 RESTRAINT = 4.2053 + EAMBER (non-restraint) = -21542.6986 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65186.3948 + Density = 0.9975 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 2 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.7628 SC_EKtot= 0.0000 SC_EPtot = 0.7628 + SC_BOND= 0.0000 SC_ANGLE= 0.7616 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 1200 TIME(PS) = 2.400 TEMP(K) = 300.71 PRESS = 0.0 + Etot = -17669.8179 EKtot = 3868.6754 EPtot = -21538.4933 + BOND = 11.3589 ANGLE = 99.6080 DIHED = 3.9954 + 1-4 NB = 5.3977 1-4 EEL = -33.7170 VDWAALS = 3146.5122 + EELEC = -24775.8538 EHBOND = 0.0000 RESTRAINT = 4.2053 + EAMBER (non-restraint) = -21542.6986 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65186.3948 + Density = 0.9975 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 2 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.7628 SC_EKtot= 0.0000 SC_EPtot = 0.7628 + SC_BOND= 0.0000 SC_ANGLE= 0.7616 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -4.37670 1.00000 0.00000 -0.00000 +TI 2 vDW -4.78982 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -4.3767 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 11.35886 1.00000 0.00000 -0.00000 +TI 2 Bond 484.60788 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 11.3589 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 99.60800 1.00000 0.00000 -0.00000 +TI 2 Angle 220.75597 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 99.6080 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 3.99545 1.00000 0.00000 -0.00000 +TI 2 Torsion 4.83468 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 3.9954 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -33.71700 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -33.71700 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -33.7170 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 5.39771 1.00000 0.00000 -0.00000 +TI 2 VDW14 5.33299 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 5.3977 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 212.59796 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 455.54211 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 212.5980 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -93.94371 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 36.10747 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -93.9437 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 172.91529 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -46.08980 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02498 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0250 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01406 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21527.499149 +Energy at 0.0667 = -21524.873869 +Energy at 0.1333 = -21508.637686 +Energy at 0.2000 = -21470.615541 +Energy at 0.2667 = -21407.705572 +Energy at 0.3333 = -21320.944570 +Energy at 0.4000 = -21214.529915 +Energy at 0.4667 = -21094.997398 +Energy at 0.5333 = -20970.314892 +Energy at 0.6000 = -20848.971125 +Energy at 0.6667 = -20739.267675 +Energy at 0.7333 = -20648.419133 +Energy at 0.8000 = -20581.569442 +Energy at 0.8667 = -20540.684389 +Energy at 0.9333 = -20523.098829 +Energy at 1.0000 = -20520.247698 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 1400 TIME(PS) = 2.800 TEMP(K) = 301.83 PRESS = 0.0 + Etot = -17644.4416 EKtot = 3883.0576 EPtot = -21527.4991 + BOND = 10.0163 ANGLE = 102.0610 DIHED = 2.2840 + 1-4 NB = 5.4515 1-4 EEL = -33.1940 VDWAALS = 3039.4219 + EELEC = -24656.0076 EHBOND = 0.0000 RESTRAINT = 2.4676 + EAMBER (non-restraint) = -21529.9668 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65093.4091 + Density = 0.9989 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 2 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.3049 SC_EKtot= 0.0000 SC_EPtot = 0.3049 + SC_BOND= 0.0000 SC_ANGLE= 0.3037 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 1400 TIME(PS) = 2.800 TEMP(K) = 301.83 PRESS = 0.0 + Etot = -17644.4416 EKtot = 3883.0576 EPtot = -21527.4991 + BOND = 10.0163 ANGLE = 102.0610 DIHED = 2.2840 + 1-4 NB = 5.4515 1-4 EEL = -33.1940 VDWAALS = 3039.4219 + EELEC = -24656.0076 EHBOND = 0.0000 RESTRAINT = 2.4676 + EAMBER (non-restraint) = -21529.9668 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65093.4091 + Density = 0.9989 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 2 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.3049 SC_EKtot= 0.0000 SC_EPtot = 0.3049 + SC_BOND= 0.0000 SC_ANGLE= 0.3037 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -12.15582 1.00000 0.00000 -0.00000 +TI 2 vDW -12.48718 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -12.1558 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 10.01631 1.00000 0.00000 -0.00000 +TI 2 Bond 432.92888 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 10.0163 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 102.06098 1.00000 0.00000 -0.00000 +TI 2 Angle 231.59968 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 102.0610 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 2.28401 1.00000 0.00000 -0.00000 +TI 2 Torsion 2.30938 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 2.2840 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -33.19395 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -33.19395 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -33.1940 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 5.45154 1.00000 0.00000 -0.00000 +TI 2 VDW14 5.37681 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 5.4515 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 211.18890 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 437.47467 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 211.1889 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -85.74426 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 44.38539 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -85.7443 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 162.80250 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -48.33181 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02507 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0251 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01411 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21516.923090 +Energy at 0.0667 = -21514.145488 +Energy at 0.1333 = -21496.965978 +Energy at 0.2000 = -21456.725646 +Energy at 0.2667 = -21390.114938 +Energy at 0.3333 = -21298.177198 +Energy at 0.4000 = -21185.268338 +Energy at 0.4667 = -21058.182372 +Energy at 0.5333 = -20925.189688 +Energy at 0.6000 = -20795.081759 +Energy at 0.6667 = -20676.477533 +Energy at 0.7333 = -20577.026909 +Energy at 0.8000 = -20502.623450 +Energy at 0.8667 = -20456.307667 +Energy at 0.9333 = -20436.124141 +Energy at 1.0000 = -20432.834152 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 1600 TIME(PS) = 3.200 TEMP(K) = 300.59 PRESS = 0.0 + Etot = -17649.8654 EKtot = 3867.0576 EPtot = -21516.9231 + BOND = 9.4456 ANGLE = 100.7330 DIHED = 5.1713 + 1-4 NB = 5.4283 1-4 EEL = -33.7877 VDWAALS = 3048.6692 + EELEC = -24655.5685 EHBOND = 0.0000 RESTRAINT = 2.9857 + EAMBER (non-restraint) = -21519.9088 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65086.0435 + Density = 0.9990 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 2 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 1.2421 SC_EKtot= 0.0000 SC_EPtot = 1.2421 + SC_BOND= 0.0000 SC_ANGLE= 1.2409 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 1600 TIME(PS) = 3.200 TEMP(K) = 300.59 PRESS = 0.0 + Etot = -17649.8654 EKtot = 3867.0576 EPtot = -21516.9231 + BOND = 9.4456 ANGLE = 100.7330 DIHED = 5.1713 + 1-4 NB = 5.4283 1-4 EEL = -33.7877 VDWAALS = 3048.6692 + EELEC = -24655.5685 EHBOND = 0.0000 RESTRAINT = 2.9857 + EAMBER (non-restraint) = -21519.9088 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65086.0435 + Density = 0.9990 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 2 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 1.2421 SC_EKtot= 0.0000 SC_EPtot = 1.2421 + SC_BOND= 0.0000 SC_ANGLE= 1.2409 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -5.22684 1.00000 0.00000 -0.00000 +TI 2 vDW -5.60827 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -5.2268 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 9.44557 1.00000 0.00000 -0.00000 +TI 2 Bond 443.54133 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 9.4456 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 100.73303 1.00000 0.00000 -0.00000 +TI 2 Angle 215.52421 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 100.7330 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 5.17130 1.00000 0.00000 -0.00000 +TI 2 Torsion 4.96927 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 5.1713 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -33.78769 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -33.78769 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -33.7877 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 5.42832 1.00000 0.00000 -0.00000 +TI 2 VDW14 5.35789 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 5.4283 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 208.64992 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 470.22202 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 208.6499 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -100.90094 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 44.72128 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -100.9009 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 171.72771 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -47.26782 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02520 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0252 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01418 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21552.278540 +Energy at 0.0667 = -21549.356191 +Energy at 0.1333 = -21531.282689 +Energy at 0.2000 = -21488.957338 +Energy at 0.2667 = -21418.925766 +Energy at 0.3333 = -21322.339620 +Energy at 0.4000 = -21203.868091 +Energy at 0.4667 = -21070.782636 +Energy at 0.5333 = -20931.946786 +Energy at 0.6000 = -20796.799332 +Energy at 0.6667 = -20674.565810 +Energy at 0.7333 = -20573.266442 +Energy at 0.8000 = -20498.645101 +Energy at 0.8667 = -20452.950551 +Energy at 0.9333 = -20433.277950 +Energy at 1.0000 = -20430.087218 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 1800 TIME(PS) = 3.600 TEMP(K) = 299.35 PRESS = 0.0 + Etot = -17701.1797 EKtot = 3851.0988 EPtot = -21552.2785 + BOND = 7.2248 ANGLE = 101.7487 DIHED = 3.9569 + 1-4 NB = 5.7999 1-4 EEL = -32.3371 VDWAALS = 3103.8524 + EELEC = -24744.0701 EHBOND = 0.0000 RESTRAINT = 1.5460 + EAMBER (non-restraint) = -21553.8246 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 64805.3903 + Density = 1.0034 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 2 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.6848 SC_EKtot= 0.0000 SC_EPtot = 0.6848 + SC_BOND= 0.0000 SC_ANGLE= 0.6836 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 1800 TIME(PS) = 3.600 TEMP(K) = 299.35 PRESS = 0.0 + Etot = -17701.1797 EKtot = 3851.0988 EPtot = -21552.2785 + BOND = 7.2248 ANGLE = 101.7487 DIHED = 3.9569 + 1-4 NB = 5.7999 1-4 EEL = -32.3371 VDWAALS = 3103.8524 + EELEC = -24744.0701 EHBOND = 0.0000 RESTRAINT = 1.5460 + EAMBER (non-restraint) = -21553.8246 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 64805.3903 + Density = 1.0034 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 2 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.6848 SC_EKtot= 0.0000 SC_EPtot = 0.6848 + SC_BOND= 0.0000 SC_ANGLE= 0.6836 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -9.58130 1.00000 0.00000 -0.00000 +TI 2 vDW -9.97376 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -9.5813 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 7.22476 1.00000 0.00000 -0.00000 +TI 2 Bond 522.11270 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 7.2248 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 101.74874 1.00000 0.00000 -0.00000 +TI 2 Angle 217.07703 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 101.7487 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 3.95686 1.00000 0.00000 -0.00000 +TI 2 Torsion 6.90177 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 3.9569 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -32.33712 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -32.33712 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -32.3371 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 5.79992 1.00000 0.00000 -0.00000 +TI 2 VDW14 5.73439 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 5.7999 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 213.23399 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 462.46191 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 213.2340 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -92.96726 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 40.81138 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -92.9673 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 163.10466 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -44.80645 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02548 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0255 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01434 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21595.562614 +Energy at 0.0667 = -21592.675576 +Energy at 0.1333 = -21574.818732 +Energy at 0.2000 = -21532.988599 +Energy at 0.2667 = -21463.735455 +Energy at 0.3333 = -21368.125515 +Energy at 0.4000 = -21250.659595 +Energy at 0.4667 = -21118.367173 +Energy at 0.5333 = -20979.814625 +Energy at 0.6000 = -20844.127555 +Energy at 0.6667 = -20720.292401 +Energy at 0.7333 = -20616.343579 +Energy at 0.8000 = -20538.522380 +Energy at 0.8667 = -20490.071304 +Energy at 0.9333 = -20468.959512 +Energy at 1.0000 = -20465.518488 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 2000 TIME(PS) = 4.000 TEMP(K) = 297.41 PRESS = 0.0 + Etot = -17769.3084 EKtot = 3826.2542 EPtot = -21595.5626 + BOND = 3.6285 ANGLE = 101.3073 DIHED = 8.5825 + 1-4 NB = 5.9997 1-4 EEL = -35.3531 VDWAALS = 3062.6110 + EELEC = -24745.7865 EHBOND = 0.0000 RESTRAINT = 3.4479 + EAMBER (non-restraint) = -21599.0105 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 64911.5685 + Density = 1.0017 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 2 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.5064 SC_EKtot= 0.0000 SC_EPtot = 0.5064 + SC_BOND= 0.0000 SC_ANGLE= 0.5052 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 2000 TIME(PS) = 4.000 TEMP(K) = 297.41 PRESS = 0.0 + Etot = -17769.3084 EKtot = 3826.2542 EPtot = -21595.5626 + BOND = 3.6285 ANGLE = 101.3073 DIHED = 8.5825 + 1-4 NB = 5.9997 1-4 EEL = -35.3531 VDWAALS = 3062.6110 + EELEC = -24745.7865 EHBOND = 0.0000 RESTRAINT = 3.4479 + EAMBER (non-restraint) = -21599.0105 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 64911.5685 + Density = 1.0017 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 2 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.5064 SC_EKtot= 0.0000 SC_EPtot = 0.5064 + SC_BOND= 0.0000 SC_ANGLE= 0.5052 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -5.46802 1.00000 0.00000 -0.00000 +TI 2 vDW -5.94575 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -5.4680 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 3.62854 1.00000 0.00000 -0.00000 +TI 2 Bond 462.31971 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 3.6285 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 101.30729 1.00000 0.00000 -0.00000 +TI 2 Angle 222.50306 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 101.3073 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 8.58255 1.00000 0.00000 -0.00000 +TI 2 Torsion 8.99247 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 8.5825 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -35.35315 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -35.35315 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -35.3531 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 5.99972 1.00000 0.00000 -0.00000 +TI 2 VDW14 5.92800 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 5.9997 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 206.86748 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 475.59982 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 206.8675 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -102.83293 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 39.83411 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -102.8329 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 177.83947 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -48.19300 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02526 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0253 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01422 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21583.716175 +Energy at 0.0667 = -21580.913368 +Energy at 0.1333 = -21563.578601 +Energy at 0.2000 = -21522.979124 +Energy at 0.2667 = -21455.788829 +Energy at 0.3333 = -21363.085471 +Energy at 0.4000 = -21249.301169 +Energy at 0.4667 = -21121.338328 +Energy at 0.5333 = -20987.596120 +Energy at 0.6000 = -20857.001282 +Energy at 0.6667 = -20738.292864 +Energy at 0.7333 = -20639.176337 +Energy at 0.8000 = -20565.447553 +Energy at 0.8667 = -20519.840621 +Energy at 0.9333 = -20500.061460 +Energy at 1.0000 = -20496.843889 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 2200 TIME(PS) = 4.400 TEMP(K) = 296.18 PRESS = 0.0 + Etot = -17773.3500 EKtot = 3810.3662 EPtot = -21583.7162 + BOND = 4.7516 ANGLE = 95.7603 DIHED = 7.8817 + 1-4 NB = 5.3170 1-4 EEL = -33.3044 VDWAALS = 3193.0183 + EELEC = -24860.1339 EHBOND = 0.0000 RESTRAINT = 2.9931 + EAMBER (non-restraint) = -21586.7093 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 64744.5981 + Density = 1.0043 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 3 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 1.0684 SC_EKtot= 0.0000 SC_EPtot = 1.0684 + SC_BOND= 0.0000 SC_ANGLE= 1.0672 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 2200 TIME(PS) = 4.400 TEMP(K) = 296.18 PRESS = 0.0 + Etot = -17773.3500 EKtot = 3810.3662 EPtot = -21583.7162 + BOND = 4.7516 ANGLE = 95.7603 DIHED = 7.8817 + 1-4 NB = 5.3170 1-4 EEL = -33.3044 VDWAALS = 3193.0183 + EELEC = -24860.1339 EHBOND = 0.0000 RESTRAINT = 2.9931 + EAMBER (non-restraint) = -21586.7093 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 64744.5981 + Density = 1.0043 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 3 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 1.0684 SC_EKtot= 0.0000 SC_EPtot = 1.0684 + SC_BOND= 0.0000 SC_ANGLE= 1.0672 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -7.44090 1.00000 0.00000 -0.00000 +TI 2 vDW -7.83425 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -7.4409 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 4.75164 1.00000 0.00000 -0.00000 +TI 2 Bond 449.67474 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 4.7516 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 95.76030 1.00000 0.00000 -0.00000 +TI 2 Angle 213.79984 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 95.7603 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 7.88172 1.00000 0.00000 -0.00000 +TI 2 Torsion 5.57522 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 7.8817 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -33.30442 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -33.30442 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -33.3044 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 5.31702 1.00000 0.00000 -0.00000 +TI 2 VDW14 5.24849 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 5.3170 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 210.42389 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 457.13254 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 210.4239 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -102.83869 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 60.54048 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -102.8387 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 165.01410 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -45.98070 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02533 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0253 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01426 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21633.126034 +Energy at 0.0667 = -21630.187046 +Energy at 0.1333 = -21612.009090 +Energy at 0.2000 = -21569.428127 +Energy at 0.2667 = -21498.935832 +Energy at 0.3333 = -21401.621269 +Energy at 0.4000 = -21282.063337 +Energy at 0.4667 = -21147.393901 +Energy at 0.5333 = -21006.263228 +Energy at 0.6000 = -20867.813829 +Energy at 0.6667 = -20740.963091 +Energy at 0.7333 = -20633.673460 +Energy at 0.8000 = -20552.377650 +Energy at 0.8667 = -20501.025645 +Energy at 0.9333 = -20478.390310 +Energy at 1.0000 = -20474.682743 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 2400 TIME(PS) = 4.800 TEMP(K) = 303.07 PRESS = 0.0 + Etot = -17734.0739 EKtot = 3899.0521 EPtot = -21633.1260 + BOND = 5.3778 ANGLE = 98.6604 DIHED = 2.7203 + 1-4 NB = 6.6364 1-4 EEL = -33.2961 VDWAALS = 3216.4189 + EELEC = -24930.4599 EHBOND = 0.0000 RESTRAINT = 0.8161 + EAMBER (non-restraint) = -21633.9422 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 64744.5981 + Density = 1.0043 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 3 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 1.3033 SC_EKtot= 0.0000 SC_EPtot = 1.3033 + SC_BOND= 0.0000 SC_ANGLE= 1.3020 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 2400 TIME(PS) = 4.800 TEMP(K) = 303.07 PRESS = 0.0 + Etot = -17734.0739 EKtot = 3899.0521 EPtot = -21633.1260 + BOND = 5.3778 ANGLE = 98.6604 DIHED = 2.7203 + 1-4 NB = 6.6364 1-4 EEL = -33.2961 VDWAALS = 3216.4189 + EELEC = -24930.4599 EHBOND = 0.0000 RESTRAINT = 0.8161 + EAMBER (non-restraint) = -21633.9422 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 64744.5981 + Density = 1.0043 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 3 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 1.3033 SC_EKtot= 0.0000 SC_EPtot = 1.3033 + SC_BOND= 0.0000 SC_ANGLE= 1.3020 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -2.35547 1.00000 0.00000 -0.00000 +TI 2 vDW -2.79164 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -2.3555 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 5.37775 1.00000 0.00000 -0.00000 +TI 2 Bond 489.96269 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 5.3778 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 98.66039 1.00000 0.00000 -0.00000 +TI 2 Angle 231.70125 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 98.6604 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 2.72029 1.00000 0.00000 -0.00000 +TI 2 Torsion 2.67937 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 2.7203 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -33.29609 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -33.29609 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -33.2961 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 6.63644 1.00000 0.00000 -0.00000 +TI 2 VDW14 6.57080 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 6.6364 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 214.03516 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 448.11569 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 214.0352 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -113.19879 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 49.25867 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -113.1988 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 172.26229 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -45.66819 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02537 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0254 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01428 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21685.659652 +Energy at 0.0667 = -21683.031389 +Energy at 0.1333 = -21666.775271 +Energy at 0.2000 = -21628.695987 +Energy at 0.2667 = -21565.656693 +Energy at 0.3333 = -21478.636212 +Energy at 0.4000 = -21371.747601 +Energy at 0.4667 = -21251.417783 +Energy at 0.5333 = -21125.490103 +Energy at 0.6000 = -21002.337504 +Energy at 0.6667 = -20890.216294 +Energy at 0.7333 = -20796.479513 +Energy at 0.8000 = -20726.713241 +Energy at 0.8667 = -20683.568303 +Energy at 0.9333 = -20664.867482 +Energy at 1.0000 = -20661.826259 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 2600 TIME(PS) = 5.200 TEMP(K) = 302.48 PRESS = 0.0 + Etot = -17794.2724 EKtot = 3891.3873 EPtot = -21685.6597 + BOND = 9.1312 ANGLE = 105.6284 DIHED = 5.3130 + 1-4 NB = 4.9069 1-4 EEL = -34.0787 VDWAALS = 3156.6604 + EELEC = -24935.2137 EHBOND = 0.0000 RESTRAINT = 1.9929 + EAMBER (non-restraint) = -21687.6526 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 64712.8592 + Density = 1.0048 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 3 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 1.2150 SC_EKtot= 0.0000 SC_EPtot = 1.2150 + SC_BOND= 0.0000 SC_ANGLE= 1.2138 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 2600 TIME(PS) = 5.200 TEMP(K) = 302.48 PRESS = 0.0 + Etot = -17794.2724 EKtot = 3891.3873 EPtot = -21685.6597 + BOND = 9.1312 ANGLE = 105.6284 DIHED = 5.3130 + 1-4 NB = 4.9069 1-4 EEL = -34.0787 VDWAALS = 3156.6604 + EELEC = -24935.2137 EHBOND = 0.0000 RESTRAINT = 1.9929 + EAMBER (non-restraint) = -21687.6526 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 64712.8592 + Density = 1.0048 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 3 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 1.2150 SC_EKtot= 0.0000 SC_EPtot = 1.2150 + SC_BOND= 0.0000 SC_ANGLE= 1.2138 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -4.10505 1.00000 0.00000 -0.00000 +TI 2 vDW -4.54962 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -4.1051 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 9.13119 1.00000 0.00000 -0.00000 +TI 2 Bond 398.82299 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 9.1312 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 105.62843 1.00000 0.00000 -0.00000 +TI 2 Angle 227.67583 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 105.6284 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 5.31297 1.00000 0.00000 -0.00000 +TI 2 Torsion 5.19580 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 5.3130 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -34.07872 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -34.07872 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -34.0787 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 4.90692 1.00000 0.00000 -0.00000 +TI 2 VDW14 4.83655 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 4.9069 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 214.29971 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 457.26840 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 214.2997 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -100.17395 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 43.86553 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -100.1740 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 173.63082 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -47.68732 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02534 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0253 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01426 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21621.426877 +Energy at 0.0667 = -21618.606243 +Energy at 0.1333 = -21601.160977 +Energy at 0.2000 = -21560.301078 +Energy at 0.2667 = -21492.675011 +Energy at 0.3333 = -21399.361744 +Energy at 0.4000 = -21284.819508 +Energy at 0.4667 = -21156.005712 +Energy at 0.5333 = -21021.411317 +Energy at 0.6000 = -20890.099031 +Energy at 0.6667 = -20770.978203 +Energy at 0.7333 = -20671.893153 +Energy at 0.8000 = -20598.610494 +Energy at 0.8667 = -20553.576844 +Energy at 0.9333 = -20534.144526 +Energy at 1.0000 = -20530.990016 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 2800 TIME(PS) = 5.600 TEMP(K) = 298.87 PRESS = 0.0 + Etot = -17776.4759 EKtot = 3844.9510 EPtot = -21621.4269 + BOND = 8.9892 ANGLE = 99.0833 DIHED = 6.5490 + 1-4 NB = 6.3154 1-4 EEL = -32.8328 VDWAALS = 2968.0103 + EELEC = -24679.5142 EHBOND = 0.0000 RESTRAINT = 1.9731 + EAMBER (non-restraint) = -21623.4000 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 64940.6571 + Density = 1.0013 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 3 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 1.1518 SC_EKtot= 0.0000 SC_EPtot = 1.1518 + SC_BOND= 0.0000 SC_ANGLE= 1.1506 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 2800 TIME(PS) = 5.600 TEMP(K) = 298.87 PRESS = 0.0 + Etot = -17776.4759 EKtot = 3844.9510 EPtot = -21621.4269 + BOND = 8.9892 ANGLE = 99.0833 DIHED = 6.5490 + 1-4 NB = 6.3154 1-4 EEL = -32.8328 VDWAALS = 2968.0103 + EELEC = -24679.5142 EHBOND = 0.0000 RESTRAINT = 1.9731 + EAMBER (non-restraint) = -21623.4000 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 64940.6571 + Density = 1.0013 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 3 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 1.1518 SC_EKtot= 0.0000 SC_EPtot = 1.1518 + SC_BOND= 0.0000 SC_ANGLE= 1.1506 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -10.68483 1.00000 0.00000 -0.00000 +TI 2 vDW -11.08784 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -10.6848 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 8.98916 1.00000 0.00000 -0.00000 +TI 2 Bond 471.22509 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 8.9892 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 99.08326 1.00000 0.00000 -0.00000 +TI 2 Angle 210.52655 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 99.0833 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 6.54896 1.00000 0.00000 -0.00000 +TI 2 Torsion 6.31265 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 6.5490 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -32.83279 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -32.83279 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -32.8328 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 6.31538 1.00000 0.00000 -0.00000 +TI 2 VDW14 6.24259 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 6.3154 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 226.57144 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 477.66034 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 226.5714 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -103.23939 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 44.89080 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -103.2394 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 170.38751 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -46.59619 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02525 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0253 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01421 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21613.108668 +Energy at 0.0667 = -21610.399905 +Energy at 0.1333 = -21593.646218 +Energy at 0.2000 = -21554.403740 +Energy at 0.2667 = -21489.446389 +Energy at 0.3333 = -21399.795042 +Energy at 0.4000 = -21289.704642 +Energy at 0.4667 = -21165.814377 +Energy at 0.5333 = -21036.214356 +Energy at 0.6000 = -20909.518108 +Energy at 0.6667 = -20794.180022 +Energy at 0.7333 = -20697.684042 +Energy at 0.8000 = -20625.711235 +Energy at 0.8667 = -20581.049378 +Energy at 0.9333 = -20561.629334 +Energy at 1.0000 = -20558.466517 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 3000 TIME(PS) = 6.000 TEMP(K) = 300.24 PRESS = 0.0 + Etot = -17750.5336 EKtot = 3862.5751 EPtot = -21613.1087 + BOND = 5.1247 ANGLE = 99.6879 DIHED = 3.3247 + 1-4 NB = 6.3209 1-4 EEL = -31.4955 VDWAALS = 3148.2820 + EELEC = -24846.3180 EHBOND = 0.0000 RESTRAINT = 1.9647 + EAMBER (non-restraint) = -21615.0734 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 64940.6571 + Density = 1.0013 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 3 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.3913 SC_EKtot= 0.0000 SC_EPtot = 0.3913 + SC_BOND= 0.0000 SC_ANGLE= 0.3901 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 3000 TIME(PS) = 6.000 TEMP(K) = 300.24 PRESS = 0.0 + Etot = -17750.5336 EKtot = 3862.5751 EPtot = -21613.1087 + BOND = 5.1247 ANGLE = 99.6879 DIHED = 3.3247 + 1-4 NB = 6.3209 1-4 EEL = -31.4955 VDWAALS = 3148.2820 + EELEC = -24846.3180 EHBOND = 0.0000 RESTRAINT = 1.9647 + EAMBER (non-restraint) = -21615.0734 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 64940.6571 + Density = 1.0013 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 3 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.3913 SC_EKtot= 0.0000 SC_EPtot = 0.3913 + SC_BOND= 0.0000 SC_ANGLE= 0.3901 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -3.18111 1.00000 0.00000 -0.00000 +TI 2 vDW -3.62224 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -3.1811 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 5.12473 1.00000 0.00000 -0.00000 +TI 2 Bond 409.53364 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 5.1247 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 99.68785 1.00000 0.00000 -0.00000 +TI 2 Angle 216.57097 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 99.6879 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 3.32466 1.00000 0.00000 -0.00000 +TI 2 Torsion 3.41210 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 3.3247 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -31.49545 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -31.49545 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -31.4955 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 6.32091 1.00000 0.00000 -0.00000 +TI 2 VDW14 6.24927 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 6.3209 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 216.88628 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 475.99774 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 216.8863 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -106.05009 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 45.75437 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -106.0501 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 167.15814 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -44.78635 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02533 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0253 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01426 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21636.675763 +Energy at 0.0667 = -21633.727486 +Energy at 0.1333 = -21615.492148 +Energy at 0.2000 = -21572.777453 +Energy at 0.2667 = -21502.067267 +Energy at 0.3333 = -21404.465165 +Energy at 0.4000 = -21284.594759 +Energy at 0.4667 = -21149.680534 +Energy at 0.5333 = -21008.540555 +Energy at 0.6000 = -20870.585735 +Energy at 0.6667 = -20745.078069 +Energy at 0.7333 = -20640.223950 +Energy at 0.8000 = -20562.206391 +Energy at 0.8667 = -20513.939467 +Energy at 0.9333 = -20493.003532 +Energy at 1.0000 = -20489.597473 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 3200 TIME(PS) = 6.400 TEMP(K) = 303.93 PRESS = 0.0 + Etot = -17726.5908 EKtot = 3910.0849 EPtot = -21636.6758 + BOND = 8.3859 ANGLE = 101.8274 DIHED = 6.7247 + 1-4 NB = 6.3378 1-4 EEL = -35.1636 VDWAALS = 3229.2522 + EELEC = -24955.5285 EHBOND = 0.0000 RESTRAINT = 1.4883 + EAMBER (non-restraint) = -21638.1641 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65208.6675 + Density = 0.9972 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 4 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.4365 SC_EKtot= 0.0000 SC_EPtot = 0.4365 + SC_BOND= 0.0000 SC_ANGLE= 0.4353 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 3200 TIME(PS) = 6.400 TEMP(K) = 303.93 PRESS = 0.0 + Etot = -17726.5908 EKtot = 3910.0849 EPtot = -21636.6758 + BOND = 8.3859 ANGLE = 101.8274 DIHED = 6.7247 + 1-4 NB = 6.3378 1-4 EEL = -35.1636 VDWAALS = 3229.2522 + EELEC = -24955.5285 EHBOND = 0.0000 RESTRAINT = 1.4883 + EAMBER (non-restraint) = -21638.1641 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65208.6675 + Density = 0.9972 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 4 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.4365 SC_EKtot= 0.0000 SC_EPtot = 0.4365 + SC_BOND= 0.0000 SC_ANGLE= 0.4353 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -8.21705 1.00000 0.00000 -0.00000 +TI 2 vDW -8.64757 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -8.2171 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 8.38594 1.00000 0.00000 -0.00000 +TI 2 Bond 449.42071 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 8.3859 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 101.82739 1.00000 0.00000 -0.00000 +TI 2 Angle 231.54385 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 101.8274 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 6.72471 1.00000 0.00000 -0.00000 +TI 2 Torsion 8.35504 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 6.7247 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -35.16364 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -35.16364 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -35.1636 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 6.33779 1.00000 0.00000 -0.00000 +TI 2 VDW14 6.26012 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 6.3378 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 203.81294 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 493.62207 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 203.8129 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -111.11116 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 38.90187 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -111.1112 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 180.96351 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -48.97079 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02537 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0254 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01428 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21570.753317 +Energy at 0.0667 = -21567.832241 +Energy at 0.1333 = -21549.765803 +Energy at 0.2000 = -21507.451277 +Energy at 0.2667 = -21437.418282 +Energy at 0.3333 = -21340.784069 +Energy at 0.4000 = -21222.162933 +Energy at 0.4667 = -21088.752313 +Energy at 0.5333 = -20949.331348 +Energy at 0.6000 = -20813.267243 +Energy at 0.6667 = -20689.774196 +Energy at 0.7333 = -20586.985008 +Energy at 0.8000 = -20510.910664 +Energy at 0.8667 = -20464.136109 +Energy at 0.9333 = -20443.946437 +Energy at 1.0000 = -20440.668638 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 3400 TIME(PS) = 6.800 TEMP(K) = 301.08 PRESS = 0.0 + Etot = -17697.2757 EKtot = 3873.4776 EPtot = -21570.7533 + BOND = 5.3855 ANGLE = 106.3446 DIHED = 7.6015 + 1-4 NB = 5.5390 1-4 EEL = -33.1186 VDWAALS = 2924.8623 + EELEC = -24588.0728 EHBOND = 0.0000 RESTRAINT = 0.7052 + EAMBER (non-restraint) = -21571.4586 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65677.3141 + Density = 0.9900 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 4 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 1.0805 SC_EKtot= 0.0000 SC_EPtot = 1.0805 + SC_BOND= 0.0000 SC_ANGLE= 1.0792 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 3400 TIME(PS) = 6.800 TEMP(K) = 301.08 PRESS = 0.0 + Etot = -17697.2757 EKtot = 3873.4776 EPtot = -21570.7533 + BOND = 5.3855 ANGLE = 106.3446 DIHED = 7.6015 + 1-4 NB = 5.5390 1-4 EEL = -33.1186 VDWAALS = 2924.8623 + EELEC = -24588.0728 EHBOND = 0.0000 RESTRAINT = 0.7052 + EAMBER (non-restraint) = -21571.4586 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65677.3141 + Density = 0.9900 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 4 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 1.0805 SC_EKtot= 0.0000 SC_EPtot = 1.0805 + SC_BOND= 0.0000 SC_ANGLE= 1.0792 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -13.04877 1.00000 0.00000 -0.00000 +TI 2 vDW -13.47866 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -13.0488 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 5.38554 1.00000 0.00000 -0.00000 +TI 2 Bond 527.65272 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 5.3855 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 106.34458 1.00000 0.00000 -0.00000 +TI 2 Angle 216.25597 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 106.3446 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 7.60148 1.00000 0.00000 -0.00000 +TI 2 Torsion 8.04906 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 7.6015 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -33.11856 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -33.11856 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -33.1186 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 5.53895 1.00000 0.00000 -0.00000 +TI 2 VDW14 5.47005 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 5.5390 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 219.29645 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 467.35626 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 219.2964 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -93.18783 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 38.29211 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -93.1878 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 168.34963 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -46.49142 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02497 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0250 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01405 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21620.534968 +Energy at 0.0667 = -21617.649215 +Energy at 0.1333 = -21599.800909 +Energy at 0.2000 = -21557.994948 +Energy at 0.2667 = -21488.796041 +Energy at 0.3333 = -21393.295529 +Energy at 0.4000 = -21276.034527 +Energy at 0.4667 = -21144.103101 +Energy at 0.5333 = -21006.153975 +Energy at 0.6000 = -20871.424703 +Energy at 0.6667 = -20749.011683 +Energy at 0.7333 = -20646.966238 +Energy at 0.8000 = -20571.291125 +Energy at 0.8667 = -20524.661550 +Energy at 0.9333 = -20504.501752 +Energy at 1.0000 = -20501.226605 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 3600 TIME(PS) = 7.200 TEMP(K) = 303.05 PRESS = 0.0 + Etot = -17721.8316 EKtot = 3898.7034 EPtot = -21620.5350 + BOND = 6.8647 ANGLE = 98.7520 DIHED = 6.1578 + 1-4 NB = 7.4488 1-4 EEL = -31.9187 VDWAALS = 3183.4873 + EELEC = -24892.7345 EHBOND = 0.0000 RESTRAINT = 1.4076 + EAMBER (non-restraint) = -21621.9426 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65677.3141 + Density = 0.9900 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 4 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.4672 SC_EKtot= 0.0000 SC_EPtot = 0.4672 + SC_BOND= 0.0000 SC_ANGLE= 0.4660 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 3600 TIME(PS) = 7.200 TEMP(K) = 303.05 PRESS = 0.0 + Etot = -17721.8316 EKtot = 3898.7034 EPtot = -21620.5350 + BOND = 6.8647 ANGLE = 98.7520 DIHED = 6.1578 + 1-4 NB = 7.4488 1-4 EEL = -31.9187 VDWAALS = 3183.4873 + EELEC = -24892.7345 EHBOND = 0.0000 RESTRAINT = 1.4076 + EAMBER (non-restraint) = -21621.9426 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65677.3141 + Density = 0.9900 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 4 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.4672 SC_EKtot= 0.0000 SC_EPtot = 0.4672 + SC_BOND= 0.0000 SC_ANGLE= 0.4660 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -8.65558 1.00000 0.00000 -0.00000 +TI 2 vDW -9.07319 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -8.6556 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 6.86467 1.00000 0.00000 -0.00000 +TI 2 Bond 470.73062 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 6.8647 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 98.75200 1.00000 0.00000 -0.00000 +TI 2 Angle 223.62427 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 98.7520 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 6.15779 1.00000 0.00000 -0.00000 +TI 2 Torsion 5.26034 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 6.1578 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -31.91872 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -31.91872 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -31.9187 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 7.44883 1.00000 0.00000 -0.00000 +TI 2 VDW14 7.37722 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 7.4488 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 217.30586 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 490.68307 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 217.3059 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -98.76083 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 36.43083 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -98.7608 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 170.84193 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -46.44447 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02510 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0251 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01413 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21558.858354 +Energy at 0.0667 = -21555.955291 +Energy at 0.1333 = -21538.000553 +Energy at 0.2000 = -21495.949575 +Energy at 0.2667 = -21426.358403 +Energy at 0.3333 = -21330.343731 +Energy at 0.4000 = -21212.492464 +Energy at 0.4667 = -21079.940243 +Energy at 0.5333 = -20941.355480 +Energy at 0.6000 = -20805.928767 +Energy at 0.6667 = -20682.635698 +Energy at 0.7333 = -20579.396791 +Energy at 0.8000 = -20502.259797 +Energy at 0.8667 = -20454.289042 +Energy at 0.9333 = -20433.394957 +Energy at 1.0000 = -20429.989705 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 3800 TIME(PS) = 7.600 TEMP(K) = 301.74 PRESS = 0.0 + Etot = -17676.9082 EKtot = 3881.9502 EPtot = -21558.8584 + BOND = 8.3346 ANGLE = 99.4578 DIHED = 5.6245 + 1-4 NB = 6.5302 1-4 EEL = -32.9323 VDWAALS = 3115.0040 + EELEC = -24764.4971 EHBOND = 0.0000 RESTRAINT = 3.6199 + EAMBER (non-restraint) = -21562.4782 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65677.3141 + Density = 0.9900 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 4 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.2471 SC_EKtot= 0.0000 SC_EPtot = 0.2471 + SC_BOND= 0.0000 SC_ANGLE= 0.2459 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 3800 TIME(PS) = 7.600 TEMP(K) = 301.74 PRESS = 0.0 + Etot = -17676.9082 EKtot = 3881.9502 EPtot = -21558.8584 + BOND = 8.3346 ANGLE = 99.4578 DIHED = 5.6245 + 1-4 NB = 6.5302 1-4 EEL = -32.9323 VDWAALS = 3115.0040 + EELEC = -24764.4971 EHBOND = 0.0000 RESTRAINT = 3.6199 + EAMBER (non-restraint) = -21562.4782 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65677.3141 + Density = 0.9900 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 4 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.2471 SC_EKtot= 0.0000 SC_EPtot = 0.2471 + SC_BOND= 0.0000 SC_ANGLE= 0.2459 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -3.48039 1.00000 0.00000 -0.00000 +TI 2 vDW -3.86959 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -3.4804 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 8.33462 1.00000 0.00000 -0.00000 +TI 2 Bond 465.88319 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 8.3346 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 99.45781 1.00000 0.00000 -0.00000 +TI 2 Angle 228.20237 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 99.4578 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 5.62446 1.00000 0.00000 -0.00000 +TI 2 Torsion 9.75541 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 5.6245 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -32.93228 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -32.93228 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -32.9323 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 6.53022 1.00000 0.00000 -0.00000 +TI 2 VDW14 6.45740 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 6.5302 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 222.12029 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 502.40097 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 222.1203 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -104.28216 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 35.33373 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -104.2822 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 163.82185 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -46.88642 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02520 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0252 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01418 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21500.129621 +Energy at 0.0667 = -21497.210707 +Energy at 0.1333 = -21479.155604 +Energy at 0.2000 = -21436.853349 +Energy at 0.2667 = -21366.792592 +Energy at 0.3333 = -21270.005528 +Energy at 0.4000 = -21150.969147 +Energy at 0.4667 = -21016.683469 +Energy at 0.5333 = -20875.662775 +Energy at 0.6000 = -20736.949299 +Energy at 0.6667 = -20609.451161 +Energy at 0.7333 = -20501.264267 +Energy at 0.8000 = -20419.083057 +Energy at 0.8667 = -20367.110594 +Energy at 0.9333 = -20344.198295 +Energy at 1.0000 = -20340.445676 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 4000 TIME(PS) = 8.000 TEMP(K) = 296.50 PRESS = 0.0 + Etot = -17685.6212 EKtot = 3814.5085 EPtot = -21500.1296 + BOND = 7.4160 ANGLE = 97.2063 DIHED = 6.0130 + 1-4 NB = 6.1723 1-4 EEL = -34.0112 VDWAALS = 3111.2082 + EELEC = -24697.4527 EHBOND = 0.0000 RESTRAINT = 3.3186 + EAMBER (non-restraint) = -21503.4482 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65677.3141 + Density = 0.9900 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 4 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.4673 SC_EKtot= 0.0000 SC_EPtot = 0.4673 + SC_BOND= 0.0000 SC_ANGLE= 0.4661 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 4000 TIME(PS) = 8.000 TEMP(K) = 296.50 PRESS = 0.0 + Etot = -17685.6212 EKtot = 3814.5085 EPtot = -21500.1296 + BOND = 7.4160 ANGLE = 97.2063 DIHED = 6.0130 + 1-4 NB = 6.1723 1-4 EEL = -34.0112 VDWAALS = 3111.2082 + EELEC = -24697.4527 EHBOND = 0.0000 RESTRAINT = 3.3186 + EAMBER (non-restraint) = -21503.4482 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65677.3141 + Density = 0.9900 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 4 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.4673 SC_EKtot= 0.0000 SC_EPtot = 0.4673 + SC_BOND= 0.0000 SC_ANGLE= 0.4661 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -3.56113 1.00000 0.00000 -0.00000 +TI 2 vDW -4.00196 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -3.5611 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 7.41596 1.00000 0.00000 -0.00000 +TI 2 Bond 445.11616 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 7.4160 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 97.20626 1.00000 0.00000 -0.00000 +TI 2 Angle 210.65476 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 97.2063 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 6.01295 1.00000 0.00000 -0.00000 +TI 2 Torsion 5.48602 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 6.0130 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -34.01122 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -34.01122 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -34.0112 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 6.17227 1.00000 0.00000 -0.00000 +TI 2 VDW14 6.10526 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 6.1723 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 231.81982 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 525.37592 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 231.8198 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -117.40351 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 34.35497 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -117.4035 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 184.33582 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -47.06375 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02495 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0250 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01404 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21527.483254 +Energy at 0.0667 = -21524.568884 +Energy at 0.1333 = -21506.544786 +Energy at 0.2000 = -21464.335393 +Energy at 0.2667 = -21394.496003 +Energy at 0.3333 = -21298.173482 +Energy at 0.4000 = -21180.016627 +Energy at 0.4667 = -21047.256933 +Energy at 0.5333 = -20908.694133 +Energy at 0.6000 = -20773.680290 +Energy at 0.6667 = -20651.349979 +Energy at 0.7333 = -20549.681789 +Energy at 0.8000 = -20474.503450 +Energy at 0.8667 = -20428.285769 +Energy at 0.9333 = -20408.331546 +Energy at 1.0000 = -20405.091429 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 4200 TIME(PS) = 8.400 TEMP(K) = 297.84 PRESS = 0.0 + Etot = -17695.7669 EKtot = 3831.7164 EPtot = -21527.4833 + BOND = 6.1072 ANGLE = 101.7050 DIHED = 7.0768 + 1-4 NB = 5.6410 1-4 EEL = -32.9476 VDWAALS = 3139.3166 + EELEC = -24756.1875 EHBOND = 0.0000 RESTRAINT = 1.8052 + EAMBER (non-restraint) = -21529.2884 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65760.8074 + Density = 0.9888 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 5 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.8446 SC_EKtot= 0.0000 SC_EPtot = 0.8446 + SC_BOND= 0.0000 SC_ANGLE= 0.8434 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 4200 TIME(PS) = 8.400 TEMP(K) = 297.84 PRESS = 0.0 + Etot = -17695.7669 EKtot = 3831.7164 EPtot = -21527.4833 + BOND = 6.1072 ANGLE = 101.7050 DIHED = 7.0768 + 1-4 NB = 5.6410 1-4 EEL = -32.9476 VDWAALS = 3139.3166 + EELEC = -24756.1875 EHBOND = 0.0000 RESTRAINT = 1.8052 + EAMBER (non-restraint) = -21529.2884 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65760.8074 + Density = 0.9888 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 5 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.8446 SC_EKtot= 0.0000 SC_EPtot = 0.8446 + SC_BOND= 0.0000 SC_ANGLE= 0.8434 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -8.61069 1.00000 0.00000 -0.00000 +TI 2 vDW -8.97742 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -8.6107 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 6.10722 1.00000 0.00000 -0.00000 +TI 2 Bond 468.56987 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 6.1072 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 101.70501 1.00000 0.00000 -0.00000 +TI 2 Angle 221.35181 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 101.7050 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 7.07678 1.00000 0.00000 -0.00000 +TI 2 Torsion 7.65254 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 7.0768 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -32.94758 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -32.94758 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -32.9476 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 5.64102 1.00000 0.00000 -0.00000 +TI 2 VDW14 5.56961 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 5.6410 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 219.68016 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 510.05374 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 219.6802 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -99.86420 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 42.77718 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -99.8642 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 161.70435 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -45.94090 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02473 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0247 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01392 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21638.915834 +Energy at 0.0667 = -21635.819380 +Energy at 0.1333 = -21616.668315 +Energy at 0.2000 = -21571.813788 +Energy at 0.2667 = -21497.577916 +Energy at 0.3333 = -21395.145495 +Energy at 0.4000 = -21269.405026 +Energy at 0.4667 = -21127.973228 +Energy at 0.5333 = -20980.120490 +Energy at 0.6000 = -20835.698348 +Energy at 0.6667 = -20704.342024 +Energy at 0.7333 = -20594.530956 +Energy at 0.8000 = -20512.655515 +Energy at 0.8667 = -20461.835251 +Energy at 0.9333 = -20439.725264 +Energy at 1.0000 = -20436.123258 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 4400 TIME(PS) = 8.800 TEMP(K) = 298.26 PRESS = 0.0 + Etot = -17801.8280 EKtot = 3837.0878 EPtot = -21638.9158 + BOND = 11.0994 ANGLE = 101.1127 DIHED = 3.9811 + 1-4 NB = 6.3130 1-4 EEL = -34.3778 VDWAALS = 3050.8056 + EELEC = -24779.9346 EHBOND = 0.0000 RESTRAINT = 2.0848 + EAMBER (non-restraint) = -21641.0006 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65836.5316 + Density = 0.9877 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 5 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.3795 SC_EKtot= 0.0000 SC_EPtot = 0.3795 + SC_BOND= 0.0000 SC_ANGLE= 0.3783 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 4400 TIME(PS) = 8.800 TEMP(K) = 298.26 PRESS = 0.0 + Etot = -17801.8280 EKtot = 3837.0878 EPtot = -21638.9158 + BOND = 11.0994 ANGLE = 101.1127 DIHED = 3.9811 + 1-4 NB = 6.3130 1-4 EEL = -34.3778 VDWAALS = 3050.8056 + EELEC = -24779.9346 EHBOND = 0.0000 RESTRAINT = 2.0848 + EAMBER (non-restraint) = -21641.0006 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65836.5316 + Density = 0.9877 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 5 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.3795 SC_EKtot= 0.0000 SC_EPtot = 0.3795 + SC_BOND= 0.0000 SC_ANGLE= 0.3783 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -11.84525 1.00000 0.00000 -0.00000 +TI 2 vDW -12.24295 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -11.8453 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 11.09940 1.00000 0.00000 -0.00000 +TI 2 Bond 553.05749 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 11.0994 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 101.11268 1.00000 0.00000 -0.00000 +TI 2 Angle 220.01920 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 101.1127 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 3.98113 1.00000 0.00000 -0.00000 +TI 2 Torsion 5.86259 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 3.9811 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -34.37783 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -34.37783 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -34.3778 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 6.31299 1.00000 0.00000 -0.00000 +TI 2 VDW14 6.23619 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 6.3130 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 222.85080 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 496.64600 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 222.8508 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -99.82913 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 38.11868 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -99.8291 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 173.49665 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -48.42504 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02478 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0248 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01395 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21556.321345 +Energy at 0.0667 = -21553.545696 +Energy at 0.1333 = -21536.378954 +Energy at 0.2000 = -21496.173310 +Energy at 0.2667 = -21429.635669 +Energy at 0.3333 = -21337.834303 +Energy at 0.4000 = -21225.158834 +Energy at 0.4667 = -21098.444029 +Energy at 0.5333 = -20966.006036 +Energy at 0.6000 = -20836.685238 +Energy at 0.6667 = -20719.142929 +Energy at 0.7333 = -20621.025847 +Energy at 0.8000 = -20548.084956 +Energy at 0.8667 = -20503.006516 +Energy at 0.9333 = -20483.472568 +Energy at 1.0000 = -20480.296053 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 4600 TIME(PS) = 9.200 TEMP(K) = 295.64 PRESS = 0.0 + Etot = -17752.9180 EKtot = 3803.4034 EPtot = -21556.3213 + BOND = 12.4781 ANGLE = 101.7115 DIHED = 8.0907 + 1-4 NB = 5.1985 1-4 EEL = -33.1463 VDWAALS = 3201.7451 + EELEC = -24855.0958 EHBOND = 0.0000 RESTRAINT = 2.6968 + EAMBER (non-restraint) = -21559.0182 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65481.5348 + Density = 0.9930 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 5 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 1.5294 SC_EKtot= 0.0000 SC_EPtot = 1.5294 + SC_BOND= 0.0000 SC_ANGLE= 1.5282 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 4600 TIME(PS) = 9.200 TEMP(K) = 295.64 PRESS = 0.0 + Etot = -17752.9180 EKtot = 3803.4034 EPtot = -21556.3213 + BOND = 12.4781 ANGLE = 101.7115 DIHED = 8.0907 + 1-4 NB = 5.1985 1-4 EEL = -33.1463 VDWAALS = 3201.7451 + EELEC = -24855.0958 EHBOND = 0.0000 RESTRAINT = 2.6968 + EAMBER (non-restraint) = -21559.0182 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65481.5348 + Density = 0.9930 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 5 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 1.5294 SC_EKtot= 0.0000 SC_EPtot = 1.5294 + SC_BOND= 0.0000 SC_ANGLE= 1.5282 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -9.12320 1.00000 0.00000 -0.00000 +TI 2 vDW -9.50847 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -9.1232 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 12.47805 1.00000 0.00000 -0.00000 +TI 2 Bond 429.49830 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 12.4781 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 101.71155 1.00000 0.00000 -0.00000 +TI 2 Angle 233.26619 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 101.7115 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 8.09068 1.00000 0.00000 -0.00000 +TI 2 Torsion 7.65245 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 8.0907 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -33.14630 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -33.14630 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -33.1463 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 5.19851 1.00000 0.00000 -0.00000 +TI 2 VDW14 5.12864 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 5.1985 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 220.67300 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 487.78726 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 220.6730 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -98.89345 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 49.83397 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -98.8935 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 161.98967 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -46.34978 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02504 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0250 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01410 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21637.067409 +Energy at 0.0667 = -21633.973003 +Energy at 0.1333 = -21614.835372 +Energy at 0.2000 = -21570.017721 +Energy at 0.2667 = -21495.861165 +Energy at 0.3333 = -21393.582037 +Energy at 0.4000 = -21268.117929 +Energy at 0.4667 = -21127.158220 +Energy at 0.5333 = -20980.077793 +Energy at 0.6000 = -20836.869780 +Energy at 0.6667 = -20707.323464 +Energy at 0.7333 = -20599.974668 +Energy at 0.8000 = -20520.940697 +Energy at 0.8667 = -20472.587000 +Energy at 0.9333 = -20451.785727 +Energy at 1.0000 = -20448.413082 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 4800 TIME(PS) = 9.600 TEMP(K) = 299.85 PRESS = 0.0 + Etot = -17779.5258 EKtot = 3857.5416 EPtot = -21637.0674 + BOND = 5.9423 ANGLE = 93.9982 DIHED = 4.2117 + 1-4 NB = 6.3426 1-4 EEL = -32.2433 VDWAALS = 3102.7309 + EELEC = -24822.6406 EHBOND = 0.0000 RESTRAINT = 4.5908 + EAMBER (non-restraint) = -21641.6582 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65761.8146 + Density = 0.9888 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 5 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.3642 SC_EKtot= 0.0000 SC_EPtot = 0.3642 + SC_BOND= 0.0000 SC_ANGLE= 0.3630 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 4800 TIME(PS) = 9.600 TEMP(K) = 299.85 PRESS = 0.0 + Etot = -17779.5258 EKtot = 3857.5416 EPtot = -21637.0674 + BOND = 5.9423 ANGLE = 93.9982 DIHED = 4.2117 + 1-4 NB = 6.3426 1-4 EEL = -32.2433 VDWAALS = 3102.7309 + EELEC = -24822.6406 EHBOND = 0.0000 RESTRAINT = 4.5908 + EAMBER (non-restraint) = -21641.6582 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65761.8146 + Density = 0.9888 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 5 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.3642 SC_EKtot= 0.0000 SC_EPtot = 0.3642 + SC_BOND= 0.0000 SC_ANGLE= 0.3630 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW 1.52363 1.00000 0.00000 -0.00000 +TI 2 vDW 1.10934 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= 1.5236 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 5.94226 1.00000 0.00000 -0.00000 +TI 2 Bond 504.99719 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 5.9423 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 93.99821 1.00000 0.00000 -0.00000 +TI 2 Angle 222.71132 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 93.9982 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 4.21172 1.00000 0.00000 -0.00000 +TI 2 Torsion 4.62046 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 4.2117 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -32.24333 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -32.24333 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -32.2433 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 6.34262 1.00000 0.00000 -0.00000 +TI 2 VDW14 6.26766 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 6.3426 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 221.42990 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 512.75879 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 221.4299 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -110.37978 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 50.94065 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -110.3798 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 164.91469 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -46.92449 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02494 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0249 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01404 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21617.126081 +Energy at 0.0667 = -21614.041341 +Energy at 0.1333 = -21594.962113 +Energy at 0.2000 = -21550.271472 +Energy at 0.2667 = -21476.291715 +Energy at 0.3333 = -21374.175213 +Energy at 0.4000 = -21248.745077 +Energy at 0.4667 = -21107.519993 +Energy at 0.5333 = -20959.645976 +Energy at 0.6000 = -20814.845615 +Energy at 0.6667 = -20682.674618 +Energy at 0.7333 = -20571.673789 +Energy at 0.8000 = -20488.505873 +Energy at 0.8667 = -20436.682196 +Energy at 0.9333 = -20414.088353 +Energy at 1.0000 = -20410.405029 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 295.71 PRESS = 0.0 + Etot = -17812.7581 EKtot = 3804.3679 EPtot = -21617.1261 + BOND = 5.8363 ANGLE = 101.4794 DIHED = 5.5052 + 1-4 NB = 8.2027 1-4 EEL = -34.0607 VDWAALS = 3122.2737 + EELEC = -24830.2981 EHBOND = 0.0000 RESTRAINT = 3.9354 + EAMBER (non-restraint) = -21621.0615 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65706.6962 + Density = 0.9896 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 5 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.7065 SC_EKtot= 0.0000 SC_EPtot = 0.7065 + SC_BOND= 0.0000 SC_ANGLE= 0.7053 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 295.71 PRESS = 0.0 + Etot = -17812.7581 EKtot = 3804.3679 EPtot = -21617.1261 + BOND = 5.8363 ANGLE = 101.4794 DIHED = 5.5052 + 1-4 NB = 8.2027 1-4 EEL = -34.0607 VDWAALS = 3122.2737 + EELEC = -24830.2981 EHBOND = 0.0000 RESTRAINT = 3.9354 + EAMBER (non-restraint) = -21621.0615 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65706.6962 + Density = 0.9896 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 5 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.7065 SC_EKtot= 0.0000 SC_EPtot = 0.7065 + SC_BOND= 0.0000 SC_ANGLE= 0.7053 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -6.05175 1.00000 0.00000 -0.00000 +TI 2 vDW -6.46570 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -6.0518 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 5.83633 1.00000 0.00000 -0.00000 +TI 2 Bond 525.29585 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 5.8363 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 101.47936 1.00000 0.00000 -0.00000 +TI 2 Angle 215.42380 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 101.4794 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 5.50520 1.00000 0.00000 -0.00000 +TI 2 Torsion 8.18901 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 5.5052 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -34.06070 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -34.06070 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -34.0607 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 8.20268 1.00000 0.00000 -0.00000 +TI 2 VDW14 8.13455 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 8.2027 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 206.93864 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 499.26920 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 206.9386 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -104.79876 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 38.70826 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -104.7988 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 170.83375 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -47.57490 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02496 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0250 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01405 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21637.864251 +Energy at 0.0667 = -21635.196767 +Energy at 0.1333 = -21618.699842 +Energy at 0.2000 = -21580.068859 +Energy at 0.2667 = -21516.156804 +Energy at 0.3333 = -21428.023640 +Energy at 0.4000 = -21319.938062 +Energy at 0.4667 = -21198.534087 +Energy at 0.5333 = -21071.880033 +Energy at 0.6000 = -20948.545762 +Energy at 0.6667 = -20836.892749 +Energy at 0.7333 = -20744.204532 +Energy at 0.8000 = -20675.762294 +Energy at 0.8667 = -20633.744703 +Energy at 0.9333 = -20615.621888 +Energy at 1.0000 = -20612.680335 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 5200 TIME(PS) = 10.400 TEMP(K) = 297.35 PRESS = 0.0 + Etot = -17812.4124 EKtot = 3825.4518 EPtot = -21637.8643 + BOND = 11.6817 ANGLE = 100.2644 DIHED = 6.4818 + 1-4 NB = 6.8818 1-4 EEL = -34.5082 VDWAALS = 3066.7091 + EELEC = -24799.8659 EHBOND = 0.0000 RESTRAINT = 4.4910 + EAMBER (non-restraint) = -21642.3553 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65706.6962 + Density = 0.9896 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 6 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.8195 SC_EKtot= 0.0000 SC_EPtot = 0.8195 + SC_BOND= 0.0000 SC_ANGLE= 0.8183 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 5200 TIME(PS) = 10.400 TEMP(K) = 297.35 PRESS = 0.0 + Etot = -17812.4124 EKtot = 3825.4518 EPtot = -21637.8643 + BOND = 11.6817 ANGLE = 100.2644 DIHED = 6.4818 + 1-4 NB = 6.8818 1-4 EEL = -34.5082 VDWAALS = 3066.7091 + EELEC = -24799.8659 EHBOND = 0.0000 RESTRAINT = 4.4910 + EAMBER (non-restraint) = -21642.3553 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65706.6962 + Density = 0.9896 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 6 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.8195 SC_EKtot= 0.0000 SC_EPtot = 0.8195 + SC_BOND= 0.0000 SC_ANGLE= 0.8183 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -7.09619 1.00000 0.00000 -0.00000 +TI 2 vDW -7.45434 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -7.0962 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 11.68173 1.00000 0.00000 -0.00000 +TI 2 Bond 408.70826 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 11.6817 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 100.26439 1.00000 0.00000 -0.00000 +TI 2 Angle 232.26009 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 100.2644 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 6.48183 1.00000 0.00000 -0.00000 +TI 2 Torsion 5.25556 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 6.4818 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -34.50822 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -34.50822 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -34.5082 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 6.88177 1.00000 0.00000 -0.00000 +TI 2 VDW14 6.81397 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 6.8818 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 213.02293 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 475.42969 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 213.0229 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -86.32472 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 53.08389 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -86.3247 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 157.29208 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -47.74166 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02481 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0248 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01397 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21580.227155 +Energy at 0.0667 = -21577.359142 +Energy at 0.1333 = -21559.619491 +Energy at 0.2000 = -21518.060486 +Energy at 0.2667 = -21449.244353 +Energy at 0.3333 = -21354.207822 +Energy at 0.4000 = -21237.381924 +Energy at 0.4667 = -21105.682391 +Energy at 0.5333 = -20967.509559 +Energy at 0.6000 = -20831.760837 +Energy at 0.6667 = -20707.144908 +Energy at 0.7333 = -20601.472959 +Energy at 0.8000 = -20521.103004 +Energy at 0.8667 = -20470.074314 +Energy at 0.9333 = -20447.469858 +Energy at 1.0000 = -20443.758425 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 5400 TIME(PS) = 10.800 TEMP(K) = 291.87 PRESS = 0.0 + Etot = -17825.2609 EKtot = 3754.9662 EPtot = -21580.2272 + BOND = 10.6212 ANGLE = 99.0612 DIHED = 4.8888 + 1-4 NB = 5.2349 1-4 EEL = -33.0939 VDWAALS = 3045.1244 + EELEC = -24713.9886 EHBOND = 0.0000 RESTRAINT = 1.9248 + EAMBER (non-restraint) = -21582.1519 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65706.6962 + Density = 0.9896 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 6 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.3376 SC_EKtot= 0.0000 SC_EPtot = 0.3376 + SC_BOND= 0.0000 SC_ANGLE= 0.3364 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 5400 TIME(PS) = 10.800 TEMP(K) = 291.87 PRESS = 0.0 + Etot = -17825.2609 EKtot = 3754.9662 EPtot = -21580.2272 + BOND = 10.6212 ANGLE = 99.0612 DIHED = 4.8888 + 1-4 NB = 5.2349 1-4 EEL = -33.0939 VDWAALS = 3045.1244 + EELEC = -24713.9886 EHBOND = 0.0000 RESTRAINT = 1.9248 + EAMBER (non-restraint) = -21582.1519 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65706.6962 + Density = 0.9896 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 6 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.3376 SC_EKtot= 0.0000 SC_EPtot = 0.3376 + SC_BOND= 0.0000 SC_ANGLE= 0.3364 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -1.44071 1.00000 0.00000 -0.00000 +TI 2 vDW -1.88770 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -1.4407 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 10.62122 1.00000 0.00000 -0.00000 +TI 2 Bond 444.71719 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 10.6212 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 99.06120 1.00000 0.00000 -0.00000 +TI 2 Angle 227.45654 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 99.0612 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 4.88882 1.00000 0.00000 -0.00000 +TI 2 Torsion 7.51223 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 4.8888 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -33.09387 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -33.09387 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -33.0939 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 5.23486 1.00000 0.00000 -0.00000 +TI 2 VDW14 5.16242 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 5.2349 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 224.22340 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 496.11530 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 224.2234 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -110.02766 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 36.95078 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -110.0277 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 176.91694 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -46.70477 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02478 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0248 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01394 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21585.969771 +Energy at 0.0667 = -21583.188720 +Energy at 0.1333 = -21565.988203 +Energy at 0.2000 = -21525.701045 +Energy at 0.2667 = -21459.021211 +Energy at 0.3333 = -21367.009523 +Energy at 0.4000 = -21254.056722 +Energy at 0.4667 = -21127.015015 +Energy at 0.5333 = -20994.244585 +Energy at 0.6000 = -20864.663252 +Energy at 0.6667 = -20747.032435 +Energy at 0.7333 = -20649.071720 +Energy at 0.8000 = -20576.494282 +Energy at 0.8667 = -20531.805262 +Energy at 0.9333 = -20512.492244 +Energy at 1.0000 = -20509.355105 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 5600 TIME(PS) = 11.200 TEMP(K) = 297.94 PRESS = 0.0 + Etot = -17752.9066 EKtot = 3833.0631 EPtot = -21585.9698 + BOND = 5.3843 ANGLE = 98.3557 DIHED = 5.1483 + 1-4 NB = 5.9090 1-4 EEL = -33.4668 VDWAALS = 3179.3053 + EELEC = -24848.1327 EHBOND = 0.0000 RESTRAINT = 1.5271 + EAMBER (non-restraint) = -21587.4969 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65720.0265 + Density = 0.9894 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 6 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.3557 SC_EKtot= 0.0000 SC_EPtot = 0.3557 + SC_BOND= 0.0000 SC_ANGLE= 0.3545 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 5600 TIME(PS) = 11.200 TEMP(K) = 297.94 PRESS = 0.0 + Etot = -17752.9066 EKtot = 3833.0631 EPtot = -21585.9698 + BOND = 5.3843 ANGLE = 98.3557 DIHED = 5.1483 + 1-4 NB = 5.9090 1-4 EEL = -33.4668 VDWAALS = 3179.3053 + EELEC = -24848.1327 EHBOND = 0.0000 RESTRAINT = 1.5271 + EAMBER (non-restraint) = -21587.4969 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65720.0265 + Density = 0.9894 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 6 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.3557 SC_EKtot= 0.0000 SC_EPtot = 0.3557 + SC_BOND= 0.0000 SC_ANGLE= 0.3545 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -17.62156 1.00000 0.00000 -0.00000 +TI 2 vDW -17.99108 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -17.6216 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 5.38432 1.00000 0.00000 -0.00000 +TI 2 Bond 442.52325 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 5.3843 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 98.35574 1.00000 0.00000 -0.00000 +TI 2 Angle 229.75406 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 98.3557 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 5.14830 1.00000 0.00000 -0.00000 +TI 2 Torsion 4.96256 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 5.1483 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -33.46679 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -33.46679 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -33.4668 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 5.90896 1.00000 0.00000 -0.00000 +TI 2 VDW14 5.84220 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 5.9090 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 217.68610 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 470.59909 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 217.6861 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -88.29676 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 49.45128 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -88.2968 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 168.90147 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -46.29787 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02484 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0248 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01398 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21464.954564 +Energy at 0.0667 = -21461.903442 +Energy at 0.1333 = -21443.031104 +Energy at 0.2000 = -21398.817891 +Energy at 0.2667 = -21325.604982 +Energy at 0.3333 = -21224.493760 +Energy at 0.4000 = -21100.199694 +Energy at 0.4667 = -20960.090929 +Energy at 0.5333 = -20813.135405 +Energy at 0.6000 = -20668.867581 +Energy at 0.6667 = -20536.677333 +Energy at 0.7333 = -20425.041915 +Energy at 0.8000 = -20340.793935 +Energy at 0.8667 = -20287.900737 +Energy at 0.9333 = -20264.713213 +Energy at 1.0000 = -20260.924552 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 5800 TIME(PS) = 11.600 TEMP(K) = 291.80 PRESS = 0.0 + Etot = -17710.9387 EKtot = 3754.0159 EPtot = -21464.9546 + BOND = 5.1522 ANGLE = 99.1763 DIHED = 6.8836 + 1-4 NB = 7.8681 1-4 EEL = -33.2854 VDWAALS = 2994.9207 + EELEC = -24549.8770 EHBOND = 0.0000 RESTRAINT = 4.2069 + EAMBER (non-restraint) = -21469.1615 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65720.0265 + Density = 0.9894 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 6 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.6549 SC_EKtot= 0.0000 SC_EPtot = 0.6549 + SC_BOND= 0.0000 SC_ANGLE= 0.6537 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 5800 TIME(PS) = 11.600 TEMP(K) = 291.80 PRESS = 0.0 + Etot = -17710.9387 EKtot = 3754.0159 EPtot = -21464.9546 + BOND = 5.1522 ANGLE = 99.1763 DIHED = 6.8836 + 1-4 NB = 7.8681 1-4 EEL = -33.2854 VDWAALS = 2994.9207 + EELEC = -24549.8770 EHBOND = 0.0000 RESTRAINT = 4.2069 + EAMBER (non-restraint) = -21469.1615 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65720.0265 + Density = 0.9894 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 6 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.6549 SC_EKtot= 0.0000 SC_EPtot = 0.6549 + SC_BOND= 0.0000 SC_ANGLE= 0.6537 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -3.04450 1.00000 0.00000 -0.00000 +TI 2 vDW -3.51089 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -3.0445 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 5.15224 1.00000 0.00000 -0.00000 +TI 2 Bond 482.58375 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 5.1522 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 99.17630 1.00000 0.00000 -0.00000 +TI 2 Angle 235.59340 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 99.1763 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 6.88358 1.00000 0.00000 -0.00000 +TI 2 Torsion 8.92411 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 6.8836 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -33.28543 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -33.28543 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -33.2854 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 7.86809 1.00000 0.00000 -0.00000 +TI 2 VDW14 7.80510 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 7.8681 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 212.33005 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 499.17523 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 212.3300 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -113.13409 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 32.36572 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -113.1341 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 180.30164 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -45.88005 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02512 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0251 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01414 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21469.648645 +Energy at 0.0667 = -21466.810660 +Energy at 0.1333 = -21449.257737 +Energy at 0.2000 = -21408.143198 +Energy at 0.2667 = -21340.086866 +Energy at 0.3333 = -21246.157150 +Energy at 0.4000 = -21130.808066 +Energy at 0.4667 = -21000.985605 +Energy at 0.5333 = -20865.144845 +Energy at 0.6000 = -20732.272793 +Energy at 0.6667 = -20611.175830 +Energy at 0.7333 = -20509.659001 +Energy at 0.8000 = -20433.719761 +Energy at 0.8667 = -20386.444341 +Energy at 0.9333 = -20365.838623 +Energy at 1.0000 = -20362.479434 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 6000 TIME(PS) = 12.000 TEMP(K) = 289.28 PRESS = 0.0 + Etot = -17748.0736 EKtot = 3721.5750 EPtot = -21469.6486 + BOND = 9.5151 ANGLE = 105.3020 DIHED = 4.9798 + 1-4 NB = 5.3945 1-4 EEL = -35.0008 VDWAALS = 2891.3161 + EELEC = -24453.2710 EHBOND = 0.0000 RESTRAINT = 2.1156 + EAMBER (non-restraint) = -21471.7642 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65974.6912 + Density = 0.9856 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 6 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.3370 SC_EKtot= 0.0000 SC_EPtot = 0.3370 + SC_BOND= 0.0000 SC_ANGLE= 0.3357 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 6000 TIME(PS) = 12.000 TEMP(K) = 289.28 PRESS = 0.0 + Etot = -17748.0736 EKtot = 3721.5750 EPtot = -21469.6486 + BOND = 9.5151 ANGLE = 105.3020 DIHED = 4.9798 + 1-4 NB = 5.3945 1-4 EEL = -35.0008 VDWAALS = 2891.3161 + EELEC = -24453.2710 EHBOND = 0.0000 RESTRAINT = 2.1156 + EAMBER (non-restraint) = -21471.7642 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65974.6912 + Density = 0.9856 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 6 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.3370 SC_EKtot= 0.0000 SC_EPtot = 0.3370 + SC_BOND= 0.0000 SC_ANGLE= 0.3357 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -12.38792 1.00000 0.00000 -0.00000 +TI 2 vDW -12.79484 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -12.3879 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 9.51514 1.00000 0.00000 -0.00000 +TI 2 Bond 426.09293 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 9.5151 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 105.30196 1.00000 0.00000 -0.00000 +TI 2 Angle 228.44701 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 105.3020 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 4.97977 1.00000 0.00000 -0.00000 +TI 2 Torsion 4.91716 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 4.9798 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -35.00081 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -35.00081 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -35.0008 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 5.39454 1.00000 0.00000 -0.00000 +TI 2 VDW14 5.31896 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 5.3945 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 221.41042 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 505.31647 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 221.4104 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -105.26809 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 48.21890 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -105.2681 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 175.12798 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -49.23779 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02486 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0249 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01399 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21514.318935 +Energy at 0.0667 = -21511.414791 +Energy at 0.1333 = -21493.453877 +Energy at 0.2000 = -21451.392163 +Energy at 0.2667 = -21381.796944 +Energy at 0.3333 = -21285.813869 +Energy at 0.4000 = -21168.087369 +Energy at 0.4667 = -21035.855021 +Energy at 0.5333 = -20897.949158 +Energy at 0.6000 = -20763.790166 +Energy at 0.6667 = -20642.594711 +Energy at 0.7333 = -20542.354674 +Energy at 0.8000 = -20468.715711 +Energy at 0.8667 = -20423.753151 +Energy at 0.9333 = -20404.436207 +Energy at 1.0000 = -20401.305809 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 6200 TIME(PS) = 12.400 TEMP(K) = 294.74 PRESS = 0.0 + Etot = -17722.4268 EKtot = 3791.8921 EPtot = -21514.3189 + BOND = 8.6887 ANGLE = 97.5664 DIHED = 8.4280 + 1-4 NB = 4.7401 1-4 EEL = -35.6504 VDWAALS = 2976.6129 + EELEC = -24580.0691 EHBOND = 0.0000 RESTRAINT = 5.3645 + EAMBER (non-restraint) = -21519.6835 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 66007.4531 + Density = 0.9851 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 7 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 1.2141 SC_EKtot= 0.0000 SC_EPtot = 1.2141 + SC_BOND= 0.0000 SC_ANGLE= 1.2128 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 6200 TIME(PS) = 12.400 TEMP(K) = 294.74 PRESS = 0.0 + Etot = -17722.4268 EKtot = 3791.8921 EPtot = -21514.3189 + BOND = 8.6887 ANGLE = 97.5664 DIHED = 8.4280 + 1-4 NB = 4.7401 1-4 EEL = -35.6504 VDWAALS = 2976.6129 + EELEC = -24580.0691 EHBOND = 0.0000 RESTRAINT = 5.3645 + EAMBER (non-restraint) = -21519.6835 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 66007.4531 + Density = 0.9851 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 7 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 1.2141 SC_EKtot= 0.0000 SC_EPtot = 1.2141 + SC_BOND= 0.0000 SC_ANGLE= 1.2128 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -8.03884 1.00000 0.00000 -0.00000 +TI 2 vDW -8.40478 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -8.0388 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 8.68871 1.00000 0.00000 -0.00000 +TI 2 Bond 445.16114 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 8.6887 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 97.56638 1.00000 0.00000 -0.00000 +TI 2 Angle 226.79805 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 97.5664 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 8.42802 1.00000 0.00000 -0.00000 +TI 2 Torsion 9.47864 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 8.4280 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -35.65045 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -35.65045 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -35.6504 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 4.74008 1.00000 0.00000 -0.00000 +TI 2 VDW14 4.66883 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 4.7401 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 226.73819 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 533.45801 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 226.7382 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -83.79551 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 48.37160 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -83.7955 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 171.08759 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -49.08970 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02479 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0248 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01395 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21487.651327 +Energy at 0.0667 = -21484.585378 +Energy at 0.1333 = -21465.622664 +Energy at 0.2000 = -21421.207062 +Energy at 0.2667 = -21347.690313 +Energy at 0.3333 = -21246.233432 +Energy at 0.4000 = -21121.659673 +Energy at 0.4667 = -20981.492006 +Energy at 0.5333 = -20834.898043 +Energy at 0.6000 = -20691.646637 +Energy at 0.6667 = -20561.346592 +Energy at 0.7333 = -20452.526030 +Energy at 0.8000 = -20371.626068 +Energy at 0.8667 = -20321.650508 +Energy at 0.9333 = -20300.005683 +Energy at 1.0000 = -20296.486796 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 6400 TIME(PS) = 12.800 TEMP(K) = 295.29 PRESS = 0.0 + Etot = -17688.6830 EKtot = 3798.9683 EPtot = -21487.6513 + BOND = 9.4489 ANGLE = 94.7442 DIHED = 4.3413 + 1-4 NB = 5.2826 1-4 EEL = -32.4900 VDWAALS = 2972.6488 + EELEC = -24544.4500 EHBOND = 0.0000 RESTRAINT = 2.8229 + EAMBER (non-restraint) = -21490.4742 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65759.7059 + Density = 0.9888 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 7 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.4760 SC_EKtot= 0.0000 SC_EPtot = 0.4760 + SC_BOND= 0.0000 SC_ANGLE= 0.4748 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 6400 TIME(PS) = 12.800 TEMP(K) = 295.29 PRESS = 0.0 + Etot = -17688.6830 EKtot = 3798.9683 EPtot = -21487.6513 + BOND = 9.4489 ANGLE = 94.7442 DIHED = 4.3413 + 1-4 NB = 5.2826 1-4 EEL = -32.4900 VDWAALS = 2972.6488 + EELEC = -24544.4500 EHBOND = 0.0000 RESTRAINT = 2.8229 + EAMBER (non-restraint) = -21490.4742 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65759.7059 + Density = 0.9888 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 7 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.4760 SC_EKtot= 0.0000 SC_EPtot = 0.4760 + SC_BOND= 0.0000 SC_ANGLE= 0.4748 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -3.18125 1.00000 0.00000 -0.00000 +TI 2 vDW -3.62099 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -3.1813 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 9.44889 1.00000 0.00000 -0.00000 +TI 2 Bond 512.48874 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 9.4489 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 94.74415 1.00000 0.00000 -0.00000 +TI 2 Angle 213.01956 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 94.7442 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 4.34134 1.00000 0.00000 -0.00000 +TI 2 Torsion 6.30075 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 4.3413 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -32.48998 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -32.48998 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -32.4900 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 5.28260 1.00000 0.00000 -0.00000 +TI 2 VDW14 5.21981 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 5.2826 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 219.67870 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 509.92960 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 219.6787 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -112.57303 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 37.75933 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -112.5730 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 168.99940 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -44.67490 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02494 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0249 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01404 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21546.212176 +Energy at 0.0667 = -21543.440851 +Energy at 0.1333 = -21526.300557 +Energy at 0.2000 = -21486.154882 +Energy at 0.2667 = -21419.710444 +Energy at 0.3333 = -21328.025705 +Energy at 0.4000 = -21215.476437 +Energy at 0.4667 = -21088.888524 +Energy at 0.5333 = -20956.586315 +Energy at 0.6000 = -20827.446128 +Energy at 0.6667 = -20710.188962 +Energy at 0.7333 = -20612.505942 +Energy at 0.8000 = -20540.103342 +Energy at 0.8667 = -20495.502774 +Energy at 0.9333 = -20476.221952 +Energy at 1.0000 = -20473.089630 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 6600 TIME(PS) = 13.200 TEMP(K) = 294.50 PRESS = 0.0 + Etot = -17757.4306 EKtot = 3788.7816 EPtot = -21546.2122 + BOND = 8.5541 ANGLE = 100.8323 DIHED = 4.2854 + 1-4 NB = 5.8872 1-4 EEL = -33.7315 VDWAALS = 3035.9247 + EELEC = -24674.5275 EHBOND = 0.0000 RESTRAINT = 6.5632 + EAMBER (non-restraint) = -21552.7753 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 66057.7287 + Density = 0.9843 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 7 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 1.0140 SC_EKtot= 0.0000 SC_EPtot = 1.0140 + SC_BOND= 0.0000 SC_ANGLE= 1.0128 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 6600 TIME(PS) = 13.200 TEMP(K) = 294.50 PRESS = 0.0 + Etot = -17757.4306 EKtot = 3788.7816 EPtot = -21546.2122 + BOND = 8.5541 ANGLE = 100.8323 DIHED = 4.2854 + 1-4 NB = 5.8872 1-4 EEL = -33.7315 VDWAALS = 3035.9247 + EELEC = -24674.5275 EHBOND = 0.0000 RESTRAINT = 6.5632 + EAMBER (non-restraint) = -21552.7753 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 66057.7287 + Density = 0.9843 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 7 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 1.0140 SC_EKtot= 0.0000 SC_EPtot = 1.0140 + SC_BOND= 0.0000 SC_ANGLE= 1.0128 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -6.06707 1.00000 0.00000 -0.00000 +TI 2 vDW -6.45789 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -6.0671 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 8.55406 1.00000 0.00000 -0.00000 +TI 2 Bond 414.83692 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 8.5541 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 100.83230 1.00000 0.00000 -0.00000 +TI 2 Angle 215.72604 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 100.8323 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 4.28539 1.00000 0.00000 -0.00000 +TI 2 Torsion 3.90498 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 4.2854 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -33.73147 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -33.73147 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -33.7315 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 5.88722 1.00000 0.00000 -0.00000 +TI 2 VDW14 5.81361 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 5.8872 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 211.27739 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 504.68399 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 211.2774 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -104.74089 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 37.67636 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -104.7409 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 168.25840 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -46.86961 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02483 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0248 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01397 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21483.124631 +Energy at 0.0667 = -21479.976696 +Energy at 0.1333 = -21460.507423 +Energy at 0.2000 = -21414.908901 +Energy at 0.2667 = -21339.445622 +Energy at 0.3333 = -21235.327204 +Energy at 0.4000 = -21107.527162 +Energy at 0.4667 = -20963.785234 +Energy at 0.5333 = -20813.506199 +Energy at 0.6000 = -20666.660647 +Energy at 0.6667 = -20532.974691 +Energy at 0.7333 = -20421.004574 +Energy at 0.8000 = -20337.262869 +Energy at 0.8667 = -20285.087854 +Energy at 0.9333 = -20262.318364 +Energy at 1.0000 = -20258.603933 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 6800 TIME(PS) = 13.600 TEMP(K) = 298.50 PRESS = 0.0 + Etot = -17642.8617 EKtot = 3840.2629 EPtot = -21483.1246 + BOND = 12.8362 ANGLE = 103.3853 DIHED = 8.1838 + 1-4 NB = 5.6884 1-4 EEL = -32.6110 VDWAALS = 3253.1130 + EELEC = -24839.7345 EHBOND = 0.0000 RESTRAINT = 6.0141 + EAMBER (non-restraint) = -21489.1387 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65653.2057 + Density = 0.9904 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 7 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.3060 SC_EKtot= 0.0000 SC_EPtot = 0.3060 + SC_BOND= 0.0000 SC_ANGLE= 0.3048 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 6800 TIME(PS) = 13.600 TEMP(K) = 298.50 PRESS = 0.0 + Etot = -17642.8617 EKtot = 3840.2629 EPtot = -21483.1246 + BOND = 12.8362 ANGLE = 103.3853 DIHED = 8.1838 + 1-4 NB = 5.6884 1-4 EEL = -32.6110 VDWAALS = 3253.1130 + EELEC = -24839.7345 EHBOND = 0.0000 RESTRAINT = 6.0141 + EAMBER (non-restraint) = -21489.1387 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65653.2057 + Density = 0.9904 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 7 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.3060 SC_EKtot= 0.0000 SC_EPtot = 0.3060 + SC_BOND= 0.0000 SC_ANGLE= 0.3048 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -4.43742 1.00000 0.00000 -0.00000 +TI 2 vDW -4.87633 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -4.4374 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 12.83618 1.00000 0.00000 -0.00000 +TI 2 Bond 503.45376 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 12.8362 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 103.38534 1.00000 0.00000 -0.00000 +TI 2 Angle 247.37670 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 103.3853 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 8.18384 1.00000 0.00000 -0.00000 +TI 2 Torsion 11.85398 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 8.1838 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -32.61098 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -32.61098 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -32.6110 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 5.68841 1.00000 0.00000 -0.00000 +TI 2 VDW14 5.61822 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 5.6884 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 220.02791 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 528.95770 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 220.0279 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -112.17262 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 37.64669 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -112.1726 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 168.14144 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -46.32799 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02498 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0250 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01406 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21605.128112 +Energy at 0.0667 = -21602.209389 +Energy at 0.1333 = -21584.157461 +Energy at 0.2000 = -21541.876583 +Energy at 0.2667 = -21471.897641 +Energy at 0.3333 = -21375.331907 +Energy at 0.4000 = -21256.775693 +Energy at 0.4667 = -21123.385666 +Energy at 0.5333 = -20983.858633 +Energy at 0.6000 = -20847.415826 +Energy at 0.6667 = -20723.066023 +Energy at 0.7333 = -20618.778690 +Energy at 0.8000 = -20540.695795 +Energy at 0.8667 = -20492.028384 +Energy at 0.9333 = -20470.795475 +Energy at 1.0000 = -20467.332582 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 7000 TIME(PS) = 14.000 TEMP(K) = 302.37 PRESS = 0.0 + Etot = -17715.1160 EKtot = 3890.0121 EPtot = -21605.1281 + BOND = 6.6896 ANGLE = 100.6053 DIHED = 4.6055 + 1-4 NB = 6.4868 1-4 EEL = -32.6310 VDWAALS = 3120.5532 + EELEC = -24812.9365 EHBOND = 0.0000 RESTRAINT = 1.4990 + EAMBER (non-restraint) = -21606.6271 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65653.2057 + Density = 0.9904 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 7 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.8423 SC_EKtot= 0.0000 SC_EPtot = 0.8423 + SC_BOND= 0.0000 SC_ANGLE= 0.8410 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 7000 TIME(PS) = 14.000 TEMP(K) = 302.37 PRESS = 0.0 + Etot = -17715.1160 EKtot = 3890.0121 EPtot = -21605.1281 + BOND = 6.6896 ANGLE = 100.6053 DIHED = 4.6055 + 1-4 NB = 6.4868 1-4 EEL = -32.6310 VDWAALS = 3120.5532 + EELEC = -24812.9365 EHBOND = 0.0000 RESTRAINT = 1.4990 + EAMBER (non-restraint) = -21606.6271 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65653.2057 + Density = 0.9904 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 7 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.8423 SC_EKtot= 0.0000 SC_EPtot = 0.8423 + SC_BOND= 0.0000 SC_ANGLE= 0.8410 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW 0.92231 1.00000 0.00000 -0.00000 +TI 2 vDW 0.49169 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= 0.9223 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 6.68956 1.00000 0.00000 -0.00000 +TI 2 Bond 430.98577 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 6.6896 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 100.60531 1.00000 0.00000 -0.00000 +TI 2 Angle 235.16275 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 100.6053 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 4.60550 1.00000 0.00000 -0.00000 +TI 2 Torsion 9.32800 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 4.6055 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -32.63096 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -32.63096 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -32.6310 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 6.48684 1.00000 0.00000 -0.00000 +TI 2 VDW14 6.41448 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 6.4868 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 206.48885 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 498.43073 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 206.4888 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -116.26167 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 38.66888 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -116.2617 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 169.61160 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -46.91154 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02518 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0252 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01417 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21567.981114 +Energy at 0.0667 = -21565.064743 +Energy at 0.1333 = -21547.026484 +Energy at 0.2000 = -21504.771517 +Energy at 0.2667 = -21434.815793 +Energy at 0.3333 = -21338.238937 +Energy at 0.4000 = -21219.594596 +Energy at 0.4667 = -21086.000032 +Energy at 0.5333 = -20946.141576 +Energy at 0.6000 = -20809.295413 +Energy at 0.6667 = -20684.621712 +Energy at 0.7333 = -20580.306659 +Energy at 0.8000 = -20502.607386 +Energy at 0.8667 = -20454.529646 +Energy at 0.9333 = -20433.684723 +Energy at 1.0000 = -20430.294493 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 7200 TIME(PS) = 14.400 TEMP(K) = 300.23 PRESS = 0.0 + Etot = -17705.5002 EKtot = 3862.4809 EPtot = -21567.9811 + BOND = 5.5762 ANGLE = 100.3029 DIHED = 4.1522 + 1-4 NB = 7.3291 1-4 EEL = -33.3966 VDWAALS = 3114.1069 + EELEC = -24768.8040 EHBOND = 0.0000 RESTRAINT = 2.7522 + EAMBER (non-restraint) = -21570.7333 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65429.6592 + Density = 0.9938 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 8 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 1.1056 SC_EKtot= 0.0000 SC_EPtot = 1.1056 + SC_BOND= 0.0000 SC_ANGLE= 1.1044 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 7200 TIME(PS) = 14.400 TEMP(K) = 300.23 PRESS = 0.0 + Etot = -17705.5002 EKtot = 3862.4809 EPtot = -21567.9811 + BOND = 5.5762 ANGLE = 100.3029 DIHED = 4.1522 + 1-4 NB = 7.3291 1-4 EEL = -33.3966 VDWAALS = 3114.1069 + EELEC = -24768.8040 EHBOND = 0.0000 RESTRAINT = 2.7522 + EAMBER (non-restraint) = -21570.7333 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65429.6592 + Density = 0.9938 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 8 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 1.1056 SC_EKtot= 0.0000 SC_EPtot = 1.1056 + SC_BOND= 0.0000 SC_ANGLE= 1.1044 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -1.95186 1.00000 0.00000 -0.00000 +TI 2 vDW -2.40875 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -1.9519 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 5.57622 1.00000 0.00000 -0.00000 +TI 2 Bond 487.58200 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 5.5762 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 100.30292 1.00000 0.00000 -0.00000 +TI 2 Angle 215.10196 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 100.3029 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 4.15219 1.00000 0.00000 -0.00000 +TI 2 Torsion 4.44515 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 4.1522 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -33.39656 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -33.39656 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -33.3966 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 7.32910 1.00000 0.00000 -0.00000 +TI 2 VDW14 7.25836 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 7.3291 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 215.21173 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 497.06506 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 215.2117 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -104.93173 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 17.18612 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -104.9317 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 178.09453 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -46.87731 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02528 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0253 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01423 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21598.162984 +Energy at 0.0667 = -21595.323008 +Energy at 0.1333 = -21577.758406 +Energy at 0.2000 = -21536.621026 +Energy at 0.2667 = -21468.542576 +Energy at 0.3333 = -21374.621584 +Energy at 0.4000 = -21259.366316 +Energy at 0.4667 = -21129.809466 +Energy at 0.5333 = -20994.535163 +Energy at 0.6000 = -20862.704996 +Energy at 0.6667 = -20743.310365 +Energy at 0.7333 = -20644.220904 +Energy at 0.8000 = -20571.131508 +Energy at 0.8667 = -20526.331569 +Energy at 0.9333 = -20507.033725 +Energy at 1.0000 = -20503.903186 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 7400 TIME(PS) = 14.800 TEMP(K) = 303.03 PRESS = 0.0 + Etot = -17699.5991 EKtot = 3898.5639 EPtot = -21598.1630 + BOND = 7.0906 ANGLE = 95.7153 DIHED = 6.2006 + 1-4 NB = 6.8654 1-4 EEL = -33.1124 VDWAALS = 3291.7933 + EELEC = -24974.9518 EHBOND = 0.0000 RESTRAINT = 2.2362 + EAMBER (non-restraint) = -21600.3992 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65447.5776 + Density = 0.9935 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 8 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 1.1970 SC_EKtot= 0.0000 SC_EPtot = 1.1970 + SC_BOND= 0.0000 SC_ANGLE= 1.1958 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 7400 TIME(PS) = 14.800 TEMP(K) = 303.03 PRESS = 0.0 + Etot = -17699.5991 EKtot = 3898.5639 EPtot = -21598.1630 + BOND = 7.0906 ANGLE = 95.7153 DIHED = 6.2006 + 1-4 NB = 6.8654 1-4 EEL = -33.1124 VDWAALS = 3291.7933 + EELEC = -24974.9518 EHBOND = 0.0000 RESTRAINT = 2.2362 + EAMBER (non-restraint) = -21600.3992 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65447.5776 + Density = 0.9935 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 8 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 1.1970 SC_EKtot= 0.0000 SC_EPtot = 1.1970 + SC_BOND= 0.0000 SC_ANGLE= 1.1958 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -2.61932 1.00000 0.00000 -0.00000 +TI 2 vDW -3.01668 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -2.6193 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 7.09056 1.00000 0.00000 -0.00000 +TI 2 Bond 416.93722 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 7.0906 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 95.71528 1.00000 0.00000 -0.00000 +TI 2 Angle 225.59153 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 95.7153 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 6.20058 1.00000 0.00000 -0.00000 +TI 2 Torsion 7.63234 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 6.2006 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -33.11240 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -33.11240 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -33.1124 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 6.86537 1.00000 0.00000 -0.00000 +TI 2 VDW14 6.78835 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 6.8654 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 218.51782 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 504.20566 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 218.5178 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -108.24651 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 46.41525 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -108.2465 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 168.82257 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -46.64224 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02506 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0251 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01410 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21502.259575 +Energy at 0.0667 = -21499.310161 +Energy at 0.1333 = -21481.069256 +Energy at 0.2000 = -21438.351664 +Energy at 0.2667 = -21367.669969 +Energy at 0.3333 = -21270.182966 +Energy at 0.4000 = -21150.594128 +Energy at 0.4667 = -21016.223839 +Energy at 0.5333 = -20875.986396 +Energy at 0.6000 = -20739.364779 +Energy at 0.6667 = -20615.628463 +Energy at 0.7333 = -20512.867170 +Energy at 0.8000 = -20436.958072 +Energy at 0.8667 = -20390.340333 +Energy at 0.9333 = -20370.228272 +Energy at 1.0000 = -20366.963496 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 7600 TIME(PS) = 15.200 TEMP(K) = 299.01 PRESS = 0.0 + Etot = -17655.4943 EKtot = 3846.7653 EPtot = -21502.2596 + BOND = 7.7577 ANGLE = 99.9599 DIHED = 9.2781 + 1-4 NB = 6.5440 1-4 EEL = -33.9158 VDWAALS = 3128.3971 + EELEC = -24724.0715 EHBOND = 0.0000 RESTRAINT = 3.7909 + EAMBER (non-restraint) = -21506.0504 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65509.7320 + Density = 0.9926 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 8 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.6768 SC_EKtot= 0.0000 SC_EPtot = 0.6768 + SC_BOND= 0.0000 SC_ANGLE= 0.6756 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 7600 TIME(PS) = 15.200 TEMP(K) = 299.01 PRESS = 0.0 + Etot = -17655.4943 EKtot = 3846.7653 EPtot = -21502.2596 + BOND = 7.7577 ANGLE = 99.9599 DIHED = 9.2781 + 1-4 NB = 6.5440 1-4 EEL = -33.9158 VDWAALS = 3128.3971 + EELEC = -24724.0715 EHBOND = 0.0000 RESTRAINT = 3.7909 + EAMBER (non-restraint) = -21506.0504 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65509.7320 + Density = 0.9926 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 8 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.6768 SC_EKtot= 0.0000 SC_EPtot = 0.6768 + SC_BOND= 0.0000 SC_ANGLE= 0.6756 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -11.56103 1.00000 0.00000 -0.00000 +TI 2 vDW -11.91481 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -11.5610 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 7.75771 1.00000 0.00000 -0.00000 +TI 2 Bond 498.22704 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 7.7577 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 99.95993 1.00000 0.00000 -0.00000 +TI 2 Angle 228.21643 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 99.9599 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 9.27813 1.00000 0.00000 -0.00000 +TI 2 Torsion 16.21214 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 9.2781 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -33.91576 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -33.91576 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -33.9158 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 6.54395 1.00000 0.00000 -0.00000 +TI 2 VDW14 6.47364 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 6.5440 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 227.44334 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 496.82999 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 227.4433 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -84.22664 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 48.95529 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -84.2266 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 162.49756 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -46.17656 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02515 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0252 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01416 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21576.835462 +Energy at 0.0667 = -21573.834075 +Energy at 0.1333 = -21555.271487 +Energy at 0.2000 = -21511.798797 +Energy at 0.2667 = -21439.861890 +Energy at 0.3333 = -21340.630305 +Energy at 0.4000 = -21218.876332 +Energy at 0.4667 = -21082.032069 +Energy at 0.5333 = -20939.151140 +Energy at 0.6000 = -20799.871051 +Energy at 0.6667 = -20673.627831 +Energy at 0.7333 = -20568.686383 +Energy at 0.8000 = -20491.093421 +Energy at 0.8667 = -20443.405726 +Energy at 0.9333 = -20422.823197 +Energy at 1.0000 = -20419.481537 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 7800 TIME(PS) = 15.600 TEMP(K) = 300.08 PRESS = 0.0 + Etot = -17716.2670 EKtot = 3860.5684 EPtot = -21576.8355 + BOND = 7.5973 ANGLE = 106.7592 DIHED = 11.0238 + 1-4 NB = 4.3437 1-4 EEL = -33.8120 VDWAALS = 3129.7971 + EELEC = -24803.7607 EHBOND = 0.0000 RESTRAINT = 1.2161 + EAMBER (non-restraint) = -21578.0516 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65509.7320 + Density = 0.9926 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 8 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.2867 SC_EKtot= 0.0000 SC_EPtot = 0.2867 + SC_BOND= 0.0000 SC_ANGLE= 0.2855 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 7800 TIME(PS) = 15.600 TEMP(K) = 300.08 PRESS = 0.0 + Etot = -17716.2670 EKtot = 3860.5684 EPtot = -21576.8355 + BOND = 7.5973 ANGLE = 106.7592 DIHED = 11.0238 + 1-4 NB = 4.3437 1-4 EEL = -33.8120 VDWAALS = 3129.7971 + EELEC = -24803.7607 EHBOND = 0.0000 RESTRAINT = 1.2161 + EAMBER (non-restraint) = -21578.0516 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65509.7320 + Density = 0.9926 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 8 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.2867 SC_EKtot= 0.0000 SC_EPtot = 0.2867 + SC_BOND= 0.0000 SC_ANGLE= 0.2855 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -14.22126 1.00000 0.00000 -0.00000 +TI 2 vDW -14.62455 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -14.2213 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 7.59729 1.00000 0.00000 -0.00000 +TI 2 Bond 510.21624 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 7.5973 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 106.75920 1.00000 0.00000 -0.00000 +TI 2 Angle 234.45520 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 106.7592 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 11.02384 1.00000 0.00000 -0.00000 +TI 2 Torsion 13.91665 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 11.0238 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -33.81201 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -33.81201 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -33.8120 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 4.34374 1.00000 0.00000 -0.00000 +TI 2 VDW14 4.27502 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 4.3437 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 222.19751 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 493.34418 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 222.1975 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -97.05155 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 43.27731 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -97.0516 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 165.30370 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -45.96287 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02486 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0249 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01399 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21606.206275 +Energy at 0.0667 = -21603.332009 +Energy at 0.1333 = -21585.554833 +Energy at 0.2000 = -21543.915934 +Energy at 0.2667 = -21474.994293 +Energy at 0.3333 = -21379.875001 +Energy at 0.4000 = -21263.070210 +Energy at 0.4667 = -21131.610518 +Energy at 0.5333 = -20994.047340 +Energy at 0.6000 = -20859.467356 +Energy at 0.6667 = -20736.785419 +Energy at 0.7333 = -20633.930206 +Energy at 0.8000 = -20557.015596 +Energy at 0.8667 = -20509.171620 +Energy at 0.9333 = -20488.335248 +Energy at 1.0000 = -20484.939762 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 8000 TIME(PS) = 16.000 TEMP(K) = 291.36 PRESS = 0.0 + Etot = -17857.8877 EKtot = 3748.3186 EPtot = -21606.2063 + BOND = 11.2195 ANGLE = 104.1321 DIHED = 12.3558 + 1-4 NB = 5.6722 1-4 EEL = -32.6140 VDWAALS = 3098.0155 + EELEC = -24807.3743 EHBOND = 0.0000 RESTRAINT = 2.3869 + EAMBER (non-restraint) = -21608.5932 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65379.8973 + Density = 0.9945 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 8 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.4640 SC_EKtot= 0.0000 SC_EPtot = 0.4640 + SC_BOND= 0.0000 SC_ANGLE= 0.4628 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 8000 TIME(PS) = 16.000 TEMP(K) = 291.36 PRESS = 0.0 + Etot = -17857.8877 EKtot = 3748.3186 EPtot = -21606.2063 + BOND = 11.2195 ANGLE = 104.1321 DIHED = 12.3558 + 1-4 NB = 5.6722 1-4 EEL = -32.6140 VDWAALS = 3098.0155 + EELEC = -24807.3743 EHBOND = 0.0000 RESTRAINT = 2.3869 + EAMBER (non-restraint) = -21608.5932 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65379.8973 + Density = 0.9945 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 8 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.4640 SC_EKtot= 0.0000 SC_EPtot = 0.4640 + SC_BOND= 0.0000 SC_ANGLE= 0.4628 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -1.91705 1.00000 0.00000 -0.00000 +TI 2 vDW -2.40163 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -1.9171 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 11.21951 1.00000 0.00000 -0.00000 +TI 2 Bond 452.17676 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 11.2195 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 104.13209 1.00000 0.00000 -0.00000 +TI 2 Angle 233.75245 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 104.1321 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 12.35585 1.00000 0.00000 -0.00000 +TI 2 Torsion 12.46827 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 12.3558 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -32.61404 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -32.61404 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -32.6140 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 5.67222 1.00000 0.00000 -0.00000 +TI 2 VDW14 5.60411 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 5.6722 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 217.27467 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 480.05579 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 217.2747 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -117.96497 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 43.91300 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -117.9650 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 167.04208 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -45.81414 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02519 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0252 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01418 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21643.840817 +Energy at 0.0667 = -21640.792145 +Energy at 0.1333 = -21621.936432 +Energy at 0.2000 = -21577.772427 +Energy at 0.2667 = -21504.674990 +Energy at 0.3333 = -21403.801936 +Energy at 0.4000 = -21279.950206 +Energy at 0.4667 = -21140.591430 +Energy at 0.5333 = -20994.808845 +Energy at 0.6000 = -20852.237384 +Energy at 0.6667 = -20722.285590 +Energy at 0.7333 = -20613.250338 +Energy at 0.8000 = -20531.496739 +Energy at 0.8667 = -20480.401153 +Energy at 0.9333 = -20458.042935 +Energy at 1.0000 = -20454.391167 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 8200 TIME(PS) = 16.400 TEMP(K) = 297.36 PRESS = 0.0 + Etot = -17818.3447 EKtot = 3825.4961 EPtot = -21643.8408 + BOND = 6.9819 ANGLE = 104.1133 DIHED = 9.4750 + 1-4 NB = 6.6643 1-4 EEL = -34.2403 VDWAALS = 3052.2899 + EELEC = -24789.6375 EHBOND = 0.0000 RESTRAINT = 0.5126 + EAMBER (non-restraint) = -21644.3534 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65379.8973 + Density = 0.9945 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 9 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.6352 SC_EKtot= 0.0000 SC_EPtot = 0.6352 + SC_BOND= 0.0000 SC_ANGLE= 0.6340 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 8200 TIME(PS) = 16.400 TEMP(K) = 297.36 PRESS = 0.0 + Etot = -17818.3447 EKtot = 3825.4961 EPtot = -21643.8408 + BOND = 6.9819 ANGLE = 104.1133 DIHED = 9.4750 + 1-4 NB = 6.6643 1-4 EEL = -34.2403 VDWAALS = 3052.2899 + EELEC = -24789.6375 EHBOND = 0.0000 RESTRAINT = 0.5126 + EAMBER (non-restraint) = -21644.3534 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65379.8973 + Density = 0.9945 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 9 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.6352 SC_EKtot= 0.0000 SC_EPtot = 0.6352 + SC_BOND= 0.0000 SC_ANGLE= 0.6340 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -6.17352 1.00000 0.00000 -0.00000 +TI 2 vDW -6.58165 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -6.1735 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 6.98186 1.00000 0.00000 -0.00000 +TI 2 Bond 513.36491 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 6.9819 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 104.11334 1.00000 0.00000 -0.00000 +TI 2 Angle 227.26789 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 104.1133 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 9.47498 1.00000 0.00000 -0.00000 +TI 2 Torsion 11.35313 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 9.4750 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -34.24028 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -34.24028 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -34.2403 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 6.66434 1.00000 0.00000 -0.00000 +TI 2 VDW14 6.58782 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 6.6643 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 213.34674 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 485.73352 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 213.3467 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -112.25238 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 40.79150 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -112.2524 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 173.43303 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -48.57218 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02526 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0253 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01422 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21599.457455 +Energy at 0.0667 = -21596.582032 +Energy at 0.1333 = -21578.797704 +Energy at 0.2000 = -21537.142086 +Energy at 0.2667 = -21468.192891 +Energy at 0.3333 = -21373.035968 +Energy at 0.4000 = -21256.186217 +Energy at 0.4667 = -21124.679598 +Energy at 0.5333 = -20987.076897 +Energy at 0.6000 = -20852.480255 +Energy at 0.6667 = -20729.827496 +Energy at 0.7333 = -20627.073057 +Energy at 0.8000 = -20550.335735 +Energy at 0.8667 = -20502.688866 +Energy at 0.9333 = -20481.971768 +Energy at 1.0000 = -20478.598183 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 8400 TIME(PS) = 16.800 TEMP(K) = 294.52 PRESS = 0.0 + Etot = -17810.4801 EKtot = 3788.9774 EPtot = -21599.4575 + BOND = 6.6593 ANGLE = 100.0677 DIHED = 9.5629 + 1-4 NB = 5.4408 1-4 EEL = -34.5228 VDWAALS = 3165.6996 + EELEC = -24854.7270 EHBOND = 0.0000 RESTRAINT = 2.3621 + EAMBER (non-restraint) = -21601.8196 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65223.0429 + Density = 0.9969 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 9 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.9522 SC_EKtot= 0.0000 SC_EPtot = 0.9522 + SC_BOND= 0.0000 SC_ANGLE= 0.9510 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 8400 TIME(PS) = 16.800 TEMP(K) = 294.52 PRESS = 0.0 + Etot = -17810.4801 EKtot = 3788.9774 EPtot = -21599.4575 + BOND = 6.6593 ANGLE = 100.0677 DIHED = 9.5629 + 1-4 NB = 5.4408 1-4 EEL = -34.5228 VDWAALS = 3165.6996 + EELEC = -24854.7270 EHBOND = 0.0000 RESTRAINT = 2.3621 + EAMBER (non-restraint) = -21601.8196 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65223.0429 + Density = 0.9969 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 9 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.9522 SC_EKtot= 0.0000 SC_EPtot = 0.9522 + SC_BOND= 0.0000 SC_ANGLE= 0.9510 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -6.70298 1.00000 0.00000 -0.00000 +TI 2 vDW -7.12810 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -6.7030 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 6.65934 1.00000 0.00000 -0.00000 +TI 2 Bond 448.56266 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 6.6593 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 100.06770 1.00000 0.00000 -0.00000 +TI 2 Angle 215.56612 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 100.0677 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 9.56286 1.00000 0.00000 -0.00000 +TI 2 Torsion 10.03597 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 9.5629 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -34.52283 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -34.52283 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -34.5228 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 5.44078 1.00000 0.00000 -0.00000 +TI 2 VDW14 5.36636 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 5.4408 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 208.45816 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 492.84247 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 208.4582 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -113.37370 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 39.86348 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -113.3737 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 169.72514 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -48.26506 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02531 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0253 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01424 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21630.110564 +Energy at 0.0667 = -21626.996871 +Energy at 0.1333 = -21607.738682 +Energy at 0.2000 = -21562.629673 +Energy at 0.2667 = -21487.960312 +Energy at 0.3333 = -21384.899311 +Energy at 0.4000 = -21258.323414 +Energy at 0.4667 = -21115.829631 +Energy at 0.5333 = -20966.646332 +Energy at 0.6000 = -20820.553041 +Energy at 0.6667 = -20687.111958 +Energy at 0.7333 = -20574.834259 +Energy at 0.8000 = -20490.416728 +Energy at 0.8667 = -20437.579894 +Energy at 0.9333 = -20414.460791 +Energy at 1.0000 = -20410.685967 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 8600 TIME(PS) = 17.200 TEMP(K) = 294.22 PRESS = 0.0 + Etot = -17844.9784 EKtot = 3785.1322 EPtot = -21630.1106 + BOND = 6.8240 ANGLE = 99.3335 DIHED = 10.7466 + 1-4 NB = 4.6772 1-4 EEL = -32.9294 VDWAALS = 3154.0487 + EELEC = -24875.0620 EHBOND = 0.0000 RESTRAINT = 2.2509 + EAMBER (non-restraint) = -21632.3615 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65223.0429 + Density = 0.9969 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 9 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.9371 SC_EKtot= 0.0000 SC_EPtot = 0.9371 + SC_BOND= 0.0000 SC_ANGLE= 0.9359 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 8600 TIME(PS) = 17.200 TEMP(K) = 294.22 PRESS = 0.0 + Etot = -17844.9784 EKtot = 3785.1322 EPtot = -21630.1106 + BOND = 6.8240 ANGLE = 99.3335 DIHED = 10.7466 + 1-4 NB = 4.6772 1-4 EEL = -32.9294 VDWAALS = 3154.0487 + EELEC = -24875.0620 EHBOND = 0.0000 RESTRAINT = 2.2509 + EAMBER (non-restraint) = -21632.3615 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65223.0429 + Density = 0.9969 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 9 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.9371 SC_EKtot= 0.0000 SC_EPtot = 0.9371 + SC_BOND= 0.0000 SC_ANGLE= 0.9359 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW 0.58422 1.00000 0.00000 -0.00000 +TI 2 vDW 0.17379 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= 0.5842 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 6.82399 1.00000 0.00000 -0.00000 +TI 2 Bond 475.96206 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 6.8240 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 99.33349 1.00000 0.00000 -0.00000 +TI 2 Angle 230.53263 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 99.3335 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 10.74656 1.00000 0.00000 -0.00000 +TI 2 Torsion 9.64646 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 10.7466 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -32.92940 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -32.92940 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -32.9294 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 4.67717 1.00000 0.00000 -0.00000 +TI 2 VDW14 4.60386 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 4.6772 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 211.98656 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 510.76099 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 211.9866 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -122.53607 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 56.98861 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -122.5361 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 175.21160 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -46.73797 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02533 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0253 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01426 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21528.066304 +Energy at 0.0667 = -21524.986324 +Energy at 0.1333 = -21505.935554 +Energy at 0.2000 = -21461.304824 +Energy at 0.2667 = -21387.402374 +Energy at 0.3333 = -21285.343838 +Energy at 0.4000 = -21159.897219 +Energy at 0.4667 = -21018.516230 +Energy at 0.5333 = -20870.283816 +Energy at 0.6000 = -20724.875270 +Energy at 0.6667 = -20591.833191 +Energy at 0.7333 = -20479.747158 +Energy at 0.8000 = -20395.431240 +Energy at 0.8667 = -20342.666760 +Energy at 0.9333 = -20319.586645 +Energy at 1.0000 = -20315.818759 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 8800 TIME(PS) = 17.600 TEMP(K) = 298.23 PRESS = 0.0 + Etot = -17691.2931 EKtot = 3836.7732 EPtot = -21528.0663 + BOND = 3.0823 ANGLE = 103.1940 DIHED = 6.2036 + 1-4 NB = 5.9870 1-4 EEL = -31.6521 VDWAALS = 3046.0042 + EELEC = -24666.4332 EHBOND = 0.0000 RESTRAINT = 5.5479 + EAMBER (non-restraint) = -21533.6142 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65223.0429 + Density = 0.9969 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 9 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.6870 SC_EKtot= 0.0000 SC_EPtot = 0.6870 + SC_BOND= 0.0000 SC_ANGLE= 0.6858 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 8800 TIME(PS) = 17.600 TEMP(K) = 298.23 PRESS = 0.0 + Etot = -17691.2931 EKtot = 3836.7732 EPtot = -21528.0663 + BOND = 3.0823 ANGLE = 103.1940 DIHED = 6.2036 + 1-4 NB = 5.9870 1-4 EEL = -31.6521 VDWAALS = 3046.0042 + EELEC = -24666.4332 EHBOND = 0.0000 RESTRAINT = 5.5479 + EAMBER (non-restraint) = -21533.6142 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65223.0429 + Density = 0.9969 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 9 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.6870 SC_EKtot= 0.0000 SC_EPtot = 0.6870 + SC_BOND= 0.0000 SC_ANGLE= 0.6858 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -6.64177 1.00000 0.00000 -0.00000 +TI 2 vDW -7.10737 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -6.6418 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 3.08232 1.00000 0.00000 -0.00000 +TI 2 Bond 459.97322 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 3.0823 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 103.19397 1.00000 0.00000 -0.00000 +TI 2 Angle 223.52039 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 103.1940 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 6.20361 1.00000 0.00000 -0.00000 +TI 2 Torsion 7.19187 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 6.2036 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -31.65212 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -31.65212 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -31.6521 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 5.98703 1.00000 0.00000 -0.00000 +TI 2 VDW14 5.91374 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 5.9870 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 216.55273 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 541.92462 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 216.5527 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -114.25132 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 40.28687 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -114.2513 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 181.67164 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -46.33365 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02503 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0250 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01409 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21631.744031 +Energy at 0.0667 = -21628.743908 +Energy at 0.1333 = -21610.187261 +Energy at 0.2000 = -21566.715333 +Energy at 0.2667 = -21494.735782 +Energy at 0.3333 = -21395.342592 +Energy at 0.4000 = -21273.192371 +Energy at 0.4667 = -21135.565281 +Energy at 0.5333 = -20991.340386 +Energy at 0.6000 = -20849.990755 +Energy at 0.6667 = -20720.874305 +Energy at 0.7333 = -20612.403155 +Energy at 0.8000 = -20531.158344 +Energy at 0.8667 = -20480.580274 +Energy at 0.9333 = -20458.550386 +Energy at 1.0000 = -20454.960604 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 9000 TIME(PS) = 18.000 TEMP(K) = 301.16 PRESS = 0.0 + Etot = -17757.3316 EKtot = 3874.4124 EPtot = -21631.7440 + BOND = 6.0036 ANGLE = 103.4136 DIHED = 6.0505 + 1-4 NB = 6.0971 1-4 EEL = -35.9602 VDWAALS = 3171.4451 + EELEC = -24891.4215 EHBOND = 0.0000 RESTRAINT = 2.6278 + EAMBER (non-restraint) = -21634.3719 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 64984.7206 + Density = 1.0006 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 9 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.5826 SC_EKtot= 0.0000 SC_EPtot = 0.5826 + SC_BOND= 0.0000 SC_ANGLE= 0.5814 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 9000 TIME(PS) = 18.000 TEMP(K) = 301.16 PRESS = 0.0 + Etot = -17757.3316 EKtot = 3874.4124 EPtot = -21631.7440 + BOND = 6.0036 ANGLE = 103.4136 DIHED = 6.0505 + 1-4 NB = 6.0971 1-4 EEL = -35.9602 VDWAALS = 3171.4451 + EELEC = -24891.4215 EHBOND = 0.0000 RESTRAINT = 2.6278 + EAMBER (non-restraint) = -21634.3719 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 64984.7206 + Density = 1.0006 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 9 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.5826 SC_EKtot= 0.0000 SC_EPtot = 0.5826 + SC_BOND= 0.0000 SC_ANGLE= 0.5814 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -8.61500 1.00000 0.00000 -0.00000 +TI 2 vDW -9.07132 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -8.6150 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 6.00360 1.00000 0.00000 -0.00000 +TI 2 Bond 480.89540 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 6.0036 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 103.41358 1.00000 0.00000 -0.00000 +TI 2 Angle 214.65677 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 103.4136 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 6.05052 1.00000 0.00000 -0.00000 +TI 2 Torsion 5.53589 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 6.0505 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -35.96025 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -35.96025 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -35.9602 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 6.09710 1.00000 0.00000 -0.00000 +TI 2 VDW14 6.02004 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 6.0971 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 218.88715 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 519.82727 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 218.8871 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -103.83859 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 39.77034 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -103.8386 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 183.18254 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -49.75498 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02524 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0252 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01420 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21582.573749 +Energy at 0.0667 = -21579.835776 +Energy at 0.1333 = -21562.900978 +Energy at 0.2000 = -21523.231122 +Energy at 0.2667 = -21457.555814 +Energy at 0.3333 = -21366.889024 +Energy at 0.4000 = -21255.505026 +Energy at 0.4667 = -21130.082129 +Energy at 0.5333 = -20998.767506 +Energy at 0.6000 = -20870.257742 +Energy at 0.6667 = -20753.139954 +Energy at 0.7333 = -20655.096729 +Energy at 0.8000 = -20582.022282 +Energy at 0.8667 = -20536.778853 +Energy at 0.9333 = -20517.155036 +Energy at 1.0000 = -20513.962930 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 9200 TIME(PS) = 18.400 TEMP(K) = 297.13 PRESS = 0.0 + Etot = -17760.0083 EKtot = 3822.5654 EPtot = -21582.5737 + BOND = 8.0887 ANGLE = 103.0470 DIHED = 2.5469 + 1-4 NB = 7.1311 1-4 EEL = -33.1523 VDWAALS = 3115.1467 + EELEC = -24787.7504 EHBOND = 0.0000 RESTRAINT = 2.3685 + EAMBER (non-restraint) = -21584.9423 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65541.7651 + Density = 0.9921 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 10 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.9984 SC_EKtot= 0.0000 SC_EPtot = 0.9984 + SC_BOND= 0.0000 SC_ANGLE= 0.9972 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 9200 TIME(PS) = 18.400 TEMP(K) = 297.13 PRESS = 0.0 + Etot = -17760.0083 EKtot = 3822.5654 EPtot = -21582.5737 + BOND = 8.0887 ANGLE = 103.0470 DIHED = 2.5469 + 1-4 NB = 7.1311 1-4 EEL = -33.1523 VDWAALS = 3115.1467 + EELEC = -24787.7504 EHBOND = 0.0000 RESTRAINT = 2.3685 + EAMBER (non-restraint) = -21584.9423 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65541.7651 + Density = 0.9921 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 10 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.9984 SC_EKtot= 0.0000 SC_EPtot = 0.9984 + SC_BOND= 0.0000 SC_ANGLE= 0.9972 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -1.19015 1.00000 0.00000 -0.00000 +TI 2 vDW -1.62002 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -1.1901 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 8.08871 1.00000 0.00000 -0.00000 +TI 2 Bond 421.11326 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 8.0887 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 103.04698 1.00000 0.00000 -0.00000 +TI 2 Angle 224.74621 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 103.0470 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 2.54687 1.00000 0.00000 -0.00000 +TI 2 Torsion 2.68245 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 2.5469 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -33.15227 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -33.15227 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -33.1523 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 7.13110 1.00000 0.00000 -0.00000 +TI 2 VDW14 7.05865 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 7.1311 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 216.33487 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 498.50870 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 216.3349 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -98.76838 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 23.67456 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -98.7684 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 173.37484 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -47.27862 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02502 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0250 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01408 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21543.474177 +Energy at 0.0667 = -21540.576706 +Energy at 0.1333 = -21522.655427 +Energy at 0.2000 = -21480.675040 +Energy at 0.2667 = -21411.175207 +Energy at 0.3333 = -21315.228654 +Energy at 0.4000 = -21197.354068 +Energy at 0.4667 = -21064.602796 +Energy at 0.5333 = -20925.556552 +Energy at 0.6000 = -20789.337446 +Energy at 0.6667 = -20664.904586 +Energy at 0.7333 = -20560.263572 +Energy at 0.8000 = -20481.695540 +Energy at 0.8667 = -20432.611127 +Energy at 0.9333 = -20411.166340 +Energy at 1.0000 = -20407.667156 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 9400 TIME(PS) = 18.800 TEMP(K) = 297.00 PRESS = 0.0 + Etot = -17722.5359 EKtot = 3820.9383 EPtot = -21543.4742 + BOND = 8.7589 ANGLE = 103.2763 DIHED = 7.4679 + 1-4 NB = 6.3039 1-4 EEL = -34.0500 VDWAALS = 3168.3691 + EELEC = -24805.6208 EHBOND = 0.0000 RESTRAINT = 2.0204 + EAMBER (non-restraint) = -21545.4946 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65541.7651 + Density = 0.9921 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 10 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.8286 SC_EKtot= 0.0000 SC_EPtot = 0.8286 + SC_BOND= 0.0000 SC_ANGLE= 0.8274 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 9400 TIME(PS) = 18.800 TEMP(K) = 297.00 PRESS = 0.0 + Etot = -17722.5359 EKtot = 3820.9383 EPtot = -21543.4742 + BOND = 8.7589 ANGLE = 103.2763 DIHED = 7.4679 + 1-4 NB = 6.3039 1-4 EEL = -34.0500 VDWAALS = 3168.3691 + EELEC = -24805.6208 EHBOND = 0.0000 RESTRAINT = 2.0204 + EAMBER (non-restraint) = -21545.4946 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65541.7651 + Density = 0.9921 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 10 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.8286 SC_EKtot= 0.0000 SC_EPtot = 0.8286 + SC_BOND= 0.0000 SC_ANGLE= 0.8274 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -2.70123 1.00000 0.00000 -0.00000 +TI 2 vDW -3.13268 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -2.7012 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 8.75892 1.00000 0.00000 -0.00000 +TI 2 Bond 444.96080 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 8.7589 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 103.27634 1.00000 0.00000 -0.00000 +TI 2 Angle 227.45361 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 103.2763 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 7.46791 1.00000 0.00000 -0.00000 +TI 2 Torsion 5.89291 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 7.4679 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -34.04998 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -34.04998 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -34.0500 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 6.30386 1.00000 0.00000 -0.00000 +TI 2 VDW14 6.23014 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 6.3039 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 220.20454 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 501.55261 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 220.2045 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -110.47166 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 46.42558 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -110.4717 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 176.04296 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -47.89245 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02478 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0248 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01395 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21468.395343 +Energy at 0.0667 = -21465.442448 +Energy at 0.1333 = -21447.178927 +Energy at 0.2000 = -21404.400618 +Energy at 0.2667 = -21333.591633 +Energy at 0.3333 = -21235.862297 +Energy at 0.4000 = -21115.835482 +Energy at 0.4667 = -20980.702703 +Energy at 0.5333 = -20839.180985 +Energy at 0.6000 = -20700.476637 +Energy at 0.6667 = -20573.553898 +Energy at 0.7333 = -20466.380926 +Energy at 0.8000 = -20385.326839 +Energy at 0.8667 = -20334.214453 +Energy at 0.9333 = -20311.708699 +Energy at 1.0000 = -20308.023786 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 9600 TIME(PS) = 19.200 TEMP(K) = 299.94 PRESS = 0.0 + Etot = -17609.6533 EKtot = 3858.7421 EPtot = -21468.3953 + BOND = 12.1936 ANGLE = 100.6334 DIHED = 6.5981 + 1-4 NB = 6.5604 1-4 EEL = -33.1956 VDWAALS = 3035.0510 + EELEC = -24599.2427 EHBOND = 0.0000 RESTRAINT = 3.0065 + EAMBER (non-restraint) = -21471.4019 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65541.7651 + Density = 0.9921 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 10 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 1.3074 SC_EKtot= 0.0000 SC_EPtot = 1.3074 + SC_BOND= 0.0000 SC_ANGLE= 1.3062 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 9600 TIME(PS) = 19.200 TEMP(K) = 299.94 PRESS = 0.0 + Etot = -17609.6533 EKtot = 3858.7421 EPtot = -21468.3953 + BOND = 12.1936 ANGLE = 100.6334 DIHED = 6.5981 + 1-4 NB = 6.5604 1-4 EEL = -33.1956 VDWAALS = 3035.0510 + EELEC = -24599.2427 EHBOND = 0.0000 RESTRAINT = 3.0065 + EAMBER (non-restraint) = -21471.4019 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65541.7651 + Density = 0.9921 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 10 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 1.3074 SC_EKtot= 0.0000 SC_EPtot = 1.3074 + SC_BOND= 0.0000 SC_ANGLE= 1.3062 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -11.70152 1.00000 0.00000 -0.00000 +TI 2 vDW -12.10566 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -11.7015 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 12.19360 1.00000 0.00000 -0.00000 +TI 2 Bond 507.65803 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 12.1936 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 100.63336 1.00000 0.00000 -0.00000 +TI 2 Angle 226.51442 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 100.6334 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 6.59807 1.00000 0.00000 -0.00000 +TI 2 Torsion 5.66853 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 6.5981 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -33.19564 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -33.19564 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -33.1956 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 6.56044 1.00000 0.00000 -0.00000 +TI 2 VDW14 6.48817 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 6.5604 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 227.98608 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 498.89011 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 227.9861 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -94.95899 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 37.15499 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -94.9590 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 170.10271 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -47.64263 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02485 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0248 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01399 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21525.190874 +Energy at 0.0667 = -21522.213889 +Energy at 0.1333 = -21503.800364 +Energy at 0.2000 = -21460.663809 +Energy at 0.2667 = -21389.239951 +Energy at 0.3333 = -21290.615277 +Energy at 0.4000 = -21169.412210 +Energy at 0.4667 = -21032.856852 +Energy at 0.5333 = -20889.760809 +Energy at 0.6000 = -20749.522462 +Energy at 0.6667 = -20621.424501 +Energy at 0.7333 = -20513.815515 +Energy at 0.8000 = -20433.232825 +Energy at 0.8667 = -20383.086738 +Energy at 0.9333 = -20361.253914 +Energy at 1.0000 = -20357.696920 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 9800 TIME(PS) = 19.600 TEMP(K) = 299.47 PRESS = 0.0 + Etot = -17672.4919 EKtot = 3852.6989 EPtot = -21525.1909 + BOND = 5.2384 ANGLE = 100.5930 DIHED = 5.6786 + 1-4 NB = 6.7127 1-4 EEL = -32.0073 VDWAALS = 3127.8126 + EELEC = -24743.8929 EHBOND = 0.0000 RESTRAINT = 4.6740 + EAMBER (non-restraint) = -21529.8649 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65474.3783 + Density = 0.9931 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 10 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.7378 SC_EKtot= 0.0000 SC_EPtot = 0.7378 + SC_BOND= 0.0000 SC_ANGLE= 0.7366 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 9800 TIME(PS) = 19.600 TEMP(K) = 299.47 PRESS = 0.0 + Etot = -17672.4919 EKtot = 3852.6989 EPtot = -21525.1909 + BOND = 5.2384 ANGLE = 100.5930 DIHED = 5.6786 + 1-4 NB = 6.7127 1-4 EEL = -32.0073 VDWAALS = 3127.8126 + EELEC = -24743.8929 EHBOND = 0.0000 RESTRAINT = 4.6740 + EAMBER (non-restraint) = -21529.8649 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65474.3783 + Density = 0.9931 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 10 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.7378 SC_EKtot= 0.0000 SC_EPtot = 0.7378 + SC_BOND= 0.0000 SC_ANGLE= 0.7366 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW 4.75667 1.00000 0.00000 -0.00000 +TI 2 vDW 4.29160 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= 4.7567 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 5.23839 1.00000 0.00000 -0.00000 +TI 2 Bond 473.21874 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 5.2384 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 100.59299 1.00000 0.00000 -0.00000 +TI 2 Angle 232.13776 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 100.5930 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 5.67856 1.00000 0.00000 -0.00000 +TI 2 Torsion 8.16074 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 5.6786 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -32.00727 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -32.00727 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -32.0073 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 6.71273 1.00000 0.00000 -0.00000 +TI 2 VDW14 6.64530 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 6.7127 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 216.13116 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 501.85001 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 216.1312 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -114.01079 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 21.17068 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -114.0108 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 177.53447 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -45.49507 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02523 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0252 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01420 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + +MBAR Energy analysis: +Energy at 0.0000 = -21531.180954 +Energy at 0.0667 = -21528.134858 +Energy at 0.1333 = -21509.295164 +Energy at 0.2000 = -21465.169467 +Energy at 0.2667 = -21392.139200 +Energy at 0.3333 = -21291.372127 +Energy at 0.4000 = -21167.688707 +Energy at 0.4667 = -21028.613338 +Energy at 0.5333 = -20883.331577 +Energy at 0.6000 = -20741.646872 +Energy at 0.6667 = -20613.185322 +Energy at 0.7333 = -20506.395345 +Energy at 0.8000 = -20427.453443 +Energy at 0.8667 = -20378.953533 +Energy at 0.9333 = -20358.026026 +Energy at 1.0000 = -20354.628722 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 303.01 PRESS = 0.0 + Etot = -17632.9022 EKtot = 3898.2788 EPtot = -21531.1810 + BOND = 9.7184 ANGLE = 99.4332 DIHED = 7.9961 + 1-4 NB = 5.5397 1-4 EEL = -33.3447 VDWAALS = 3023.7942 + EELEC = -24649.3495 EHBOND = 0.0000 RESTRAINT = 5.0317 + EAMBER (non-restraint) = -21536.2126 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65724.2169 + Density = 0.9893 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 10 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.5302 SC_EKtot= 0.0000 SC_EPtot = 0.5302 + SC_BOND= 0.0000 SC_ANGLE= 0.5290 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 2 + + + NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 303.01 PRESS = 0.0 + Etot = -17632.9022 EKtot = 3898.2788 EPtot = -21531.1810 + BOND = 9.7184 ANGLE = 99.4332 DIHED = 7.9961 + 1-4 NB = 5.5397 1-4 EEL = -33.3447 VDWAALS = 3023.7942 + EELEC = -24649.3495 EHBOND = 0.0000 RESTRAINT = 5.0317 + EAMBER (non-restraint) = -21536.2126 + EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 65724.2169 + Density = 0.9893 + TEMP0 = 298.0000 REPNUM = 1 EXCHANGE# = 10 + ------------------------------------------------------------------------------ + + Softcore part of the system: 3 atoms, TEMP(K) = 0.00 + SC_Etot= 0.5302 SC_EKtot= 0.0000 SC_EPtot = 0.5302 + SC_BOND= 0.0000 SC_ANGLE= 0.5290 SC_DIHED = 0.0012 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Detailed TI info at lambda= 0.0000000000000000 +Region H W dH/dl dW/dl +TI 1 vDW -7.83344 1.00000 0.00000 -0.00000 +TI 2 vDW -8.24040 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW H= -7.8334 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Bond 9.71837 1.00000 0.00000 -0.00000 +TI 2 Bond 479.73061 0.00000 0.00000 0.00000 +lambda = 0.000 : Bond H= 9.7184 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Angle 99.43321 1.00000 0.00000 -0.00000 +TI 2 Angle 222.56157 0.00000 0.00000 0.00000 +lambda = 0.000 : Angle H= 99.4332 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Torsion 7.99610 1.00000 0.00000 -0.00000 +TI 2 Torsion 7.24618 0.00000 0.00000 0.00000 +lambda = 0.000 : Torsion H= 7.9961 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-CC -33.34468 1.00000 0.00000 -0.00000 +TI 2 EE14-CC -33.34468 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-CC H= -33.3447 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 VDW14 5.53967 1.00000 0.00000 -0.00000 +TI 2 VDW14 5.46805 0.00000 0.00000 0.00000 +lambda = 0.000 : VDW14 H= 5.5397 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-Rec 215.27290 1.00000 0.00000 -0.00000 +TI 2 Elec-Rec 524.26910 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-Rec H= 215.2729 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-CC -108.29791 1.00000 0.00000 -0.00000 +TI 2 Elec-CC 42.49073 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-CC H= -108.2979 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Elec-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 Elec-SC 174.81428 0.00000 0.00000 0.00000 +lambda = 0.000 : Elec-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 EE14-SC 0.00000 1.00000 0.00000 -0.00000 +TI 2 EE14-SC -46.25059 0.00000 0.00000 0.00000 +lambda = 0.000 : EE14-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-Rec -0.02495 1.00000 0.00000 -0.00000 +TI 2 Self-Rec -0.00000 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-Rec H= -0.0250 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 Self-SC -0.00000 1.00000 0.00000 -0.00000 +TI 2 Self-SC -41.56967 0.00000 0.00000 0.00000 +lambda = 0.000 : Self-SC H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +TI 1 vDW-Corr 0.00000 1.00000 0.00000 -0.00000 +TI 2 vDW-Corr -0.01404 0.00000 0.00000 0.00000 +lambda = 0.000 : vDW-Corr H= 0.0000 dU/dL: L= 0.0000 NL= 0.0000 Tot= 0.00000 + ------------------------------------------------------------------------ +lambda = 0.000 : Total dU/dl: 0.000000 L: 0.00000 NL: 0.00000 PI: 0.00000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +-------------------------------------------------------------------------------- + 5. TIMINGS +-------------------------------------------------------------------------------- +| NonSetup CPU Time in Major Routines, Average for All Tasks: +| +| Routine Sec % +| ------------------------------ +| DataDistrib 0.03 0.03 +| Nonbond 55.74 57.35 +| Bond 0.00 0.00 +| Angle 0.00 0.00 +| Dihedral 0.00 0.00 +| Shake 0.08 0.09 +| RunMD 38.47 39.58 +| Other 2.88 2.96 +| ------------------------------ +| Total 97.21 - NSTEP = 2000 TIME(PS) = 4.000 TEMP(K) = 291.52 PRESS = 0.0 - Etot = -17186.6989 EKtot = 3760.0196 EPtot = -20946.7186 - BOND = 0.0000 ANGLE = 6.3745 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3380.1272 - EELEC = -24333.2203 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.0254 - ------------------------------------------------------------------------------ +| PME Nonbond Pairlist CPU Time, Average for All Tasks: +| +| Routine Sec % +| --------------------------------- +| Set Up Cit 0.00 0.00 +| Build List 0.00 0.00 +| --------------------------------- +| Total 0.00 0.00 - Softcore part of the system: 1 atoms, TEMP(K) = 260.46 - SC_Etot= 1.2944 SC_EKtot= 0.7764 SC_EPtot = 0.5180 - SC_BOND= 0.4774 SC_ANGLE= 0.0015 SC_DIHED = 0.0391 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ +| PME Direct Force CPU Time, Average for All Tasks: +| +| Routine Sec % +| --------------------------------- +| NonBonded Calc 0.00 0.00 +| Exclude Masked 0.00 0.00 +| Other 0.03 0.04 +| --------------------------------- +| Total 0.03 0.04 +| PME Reciprocal Force CPU Time, Average for All Tasks: +| +| Routine Sec % +| --------------------------------- +| 1D bspline 0.00 0.00 +| Grid Charges 0.00 0.00 +| Scalar Sum 0.00 0.00 +| Gradient Sum 0.00 0.00 +| FFT 0.00 0.00 +| --------------------------------- +| Total 0.00 0.00 -| TI region 1 - - - NSTEP = 2200 TIME(PS) = 4.400 TEMP(K) = 292.18 PRESS = 0.0 - Etot = -17192.1391 EKtot = 3767.3904 EPtot = -20959.5295 - BOND = 0.0000 ANGLE = 5.3894 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3287.0318 - EELEC = -24251.9506 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.7234 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 2200 TIME(PS) = 4.400 TEMP(K) = 292.67 PRESS = 0.0 - Etot = -17184.7577 EKtot = 3774.7718 EPtot = -20959.5295 - BOND = 0.0000 ANGLE = 5.3894 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3287.0318 - EELEC = -24251.9506 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.7234 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 275.11 - SC_Etot= 2.2633 SC_EKtot= 0.8200 SC_EPtot = 1.4433 - SC_BOND= 0.9115 SC_ANGLE= 0.0579 SC_DIHED = 0.4739 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 2400 TIME(PS) = 4.800 TEMP(K) = 290.05 PRESS = 0.0 - Etot = -17084.3102 EKtot = 3739.8674 EPtot = -20824.1776 - BOND = 0.0000 ANGLE = 5.9628 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3042.3314 - EELEC = -23872.4718 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 34.6560 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 2400 TIME(PS) = 4.800 TEMP(K) = 291.19 PRESS = 0.0 - Etot = -17068.4558 EKtot = 3755.7219 EPtot = -20824.1776 - BOND = 0.0000 ANGLE = 5.9628 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3042.3314 - EELEC = -23872.4718 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 34.6560 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 84.40 - SC_Etot= 2.5836 SC_EKtot= 0.2516 SC_EPtot = 2.3320 - SC_BOND= 0.0384 SC_ANGLE= 0.7857 SC_DIHED = 1.5079 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 2600 TIME(PS) = 5.200 TEMP(K) = 300.25 PRESS = 0.0 - Etot = -16943.3455 EKtot = 3871.4425 EPtot = -20814.7881 - BOND = 0.0000 ANGLE = 5.6356 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3075.0367 - EELEC = -23895.4604 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 47.3969 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 2600 TIME(PS) = 5.200 TEMP(K) = 301.41 PRESS = 0.0 - Etot = -16927.2161 EKtot = 3887.5720 EPtot = -20814.7881 - BOND = 0.0000 ANGLE = 5.6356 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3075.0367 - EELEC = -23895.4604 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 47.3969 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 322.41 - SC_Etot= 2.0725 SC_EKtot= 0.9610 SC_EPtot = 1.1114 - SC_BOND= 0.3682 SC_ANGLE= 0.3072 SC_DIHED = 0.4361 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 2800 TIME(PS) = 5.600 TEMP(K) = 297.46 PRESS = 0.0 - Etot = -16958.2718 EKtot = 3835.4628 EPtot = -20793.7346 - BOND = 0.0000 ANGLE = 7.6369 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3187.9631 - EELEC = -23989.3345 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.9248 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 2800 TIME(PS) = 5.600 TEMP(K) = 297.45 PRESS = 0.0 - Etot = -16957.3012 EKtot = 3836.4334 EPtot = -20793.7346 - BOND = 0.0000 ANGLE = 7.6369 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3187.9631 - EELEC = -23989.3345 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.9248 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 203.75 - SC_Etot= 1.5410 SC_EKtot= 0.6073 SC_EPtot = 0.9337 - SC_BOND= 0.0065 SC_ANGLE= 0.2294 SC_DIHED = 0.6978 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 3000 TIME(PS) = 6.000 TEMP(K) = 304.24 PRESS = 0.0 - Etot = -16881.6594 EKtot = 3922.7761 EPtot = -20804.4355 - BOND = 0.0000 ANGLE = 7.0282 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3103.3365 - EELEC = -23914.8003 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.6087 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 3000 TIME(PS) = 6.000 TEMP(K) = 305.13 PRESS = 0.0 - Etot = -16868.8755 EKtot = 3935.5600 EPtot = -20804.4355 - BOND = 0.0000 ANGLE = 7.0282 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3103.3365 - EELEC = -23914.8003 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.6087 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 61.58 - SC_Etot= 2.0383 SC_EKtot= 0.1835 SC_EPtot = 1.8547 - SC_BOND= 0.0340 SC_ANGLE= 0.4605 SC_DIHED = 1.3602 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 3200 TIME(PS) = 6.400 TEMP(K) = 297.21 PRESS = 0.0 - Etot = -16943.0656 EKtot = 3832.2554 EPtot = -20775.3210 - BOND = 0.0000 ANGLE = 4.9019 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3139.7821 - EELEC = -23920.0049 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 34.9094 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 3200 TIME(PS) = 6.400 TEMP(K) = 297.39 PRESS = 0.0 - Etot = -16939.6055 EKtot = 3835.7155 EPtot = -20775.3210 - BOND = 0.0000 ANGLE = 4.9019 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3139.7821 - EELEC = -23920.0049 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 34.9094 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 240.49 - SC_Etot= 4.7986 SC_EKtot= 0.7168 SC_EPtot = 4.0817 - SC_BOND= 3.1868 SC_ANGLE= 0.3134 SC_DIHED = 0.5815 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 3400 TIME(PS) = 6.800 TEMP(K) = 305.13 PRESS = 0.0 - Etot = -16832.7854 EKtot = 3934.3702 EPtot = -20767.1556 - BOND = 0.0000 ANGLE = 4.8798 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3204.0524 - EELEC = -23976.0878 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.7604 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 3400 TIME(PS) = 6.800 TEMP(K) = 305.12 PRESS = 0.0 - Etot = -16831.7570 EKtot = 3935.3987 EPtot = -20767.1556 - BOND = 0.0000 ANGLE = 4.8798 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3204.0524 - EELEC = -23976.0878 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.7604 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 117.86 - SC_Etot= 13.7338 SC_EKtot= 0.3513 SC_EPtot = 13.3825 - SC_BOND= 13.0073 SC_ANGLE= 0.3658 SC_DIHED = 0.0094 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 3600 TIME(PS) = 7.200 TEMP(K) = 296.57 PRESS = 0.0 - Etot = -16921.7929 EKtot = 3823.9140 EPtot = -20745.7069 - BOND = 0.0000 ANGLE = 4.2216 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3292.1832 - EELEC = -24042.1117 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.0880 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 3600 TIME(PS) = 7.200 TEMP(K) = 298.21 PRESS = 0.0 - Etot = -16899.3718 EKtot = 3846.3351 EPtot = -20745.7069 - BOND = 0.0000 ANGLE = 4.2216 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3292.1832 - EELEC = -24042.1117 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.0880 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 363.97 - SC_Etot= 11.5148 SC_EKtot= 1.0849 SC_EPtot = 10.4299 - SC_BOND= 7.7605 SC_ANGLE= 1.1213 SC_DIHED = 1.5481 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 3800 TIME(PS) = 7.600 TEMP(K) = 297.24 PRESS = 0.0 - Etot = -16907.8238 EKtot = 3832.6392 EPtot = -20740.4630 - BOND = 0.0000 ANGLE = 4.0543 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3148.1983 - EELEC = -23892.7157 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.3567 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 3800 TIME(PS) = 7.600 TEMP(K) = 297.46 PRESS = 0.0 - Etot = -16903.9200 EKtot = 3836.5431 EPtot = -20740.4630 - BOND = 0.0000 ANGLE = 4.0543 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3148.1983 - EELEC = -23892.7157 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.3567 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 106.25 - SC_Etot= 1.6878 SC_EKtot= 0.3167 SC_EPtot = 1.3711 - SC_BOND= 0.0101 SC_ANGLE= 0.6648 SC_DIHED = 0.6961 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 4000 TIME(PS) = 8.000 TEMP(K) = 296.01 PRESS = 0.0 - Etot = -17019.8639 EKtot = 3816.6700 EPtot = -20836.5339 - BOND = 0.0000 ANGLE = 5.0598 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3172.6904 - EELEC = -24014.2841 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 49.7559 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 4000 TIME(PS) = 8.000 TEMP(K) = 297.16 PRESS = 0.0 - Etot = -17003.7788 EKtot = 3832.7552 EPtot = -20836.5339 - BOND = 0.0000 ANGLE = 5.0598 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3172.6904 - EELEC = -24014.2841 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 49.7559 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 256.87 - SC_Etot= 7.7150 SC_EKtot= 0.7657 SC_EPtot = 6.9494 - SC_BOND= 5.9430 SC_ANGLE= 0.5575 SC_DIHED = 0.4489 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 4200 TIME(PS) = 8.400 TEMP(K) = 302.64 PRESS = 0.0 - Etot = -16927.9766 EKtot = 3902.2569 EPtot = -20830.2335 - BOND = 0.0000 ANGLE = 4.5810 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3176.8531 - EELEC = -24011.6676 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 36.8309 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 4200 TIME(PS) = 8.400 TEMP(K) = 305.35 PRESS = 0.0 - Etot = -16891.8796 EKtot = 3938.3539 EPtot = -20830.2335 - BOND = 0.0000 ANGLE = 4.5810 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3176.8531 - EELEC = -24011.6676 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 36.8309 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 128.73 - SC_Etot= 2.3058 SC_EKtot= 0.3837 SC_EPtot = 1.9221 - SC_BOND= 0.7163 SC_ANGLE= 0.0363 SC_DIHED = 1.1695 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 4400 TIME(PS) = 8.800 TEMP(K) = 299.75 PRESS = 0.0 - Etot = -16920.9784 EKtot = 3865.0038 EPtot = -20785.9822 - BOND = 0.0000 ANGLE = 4.0167 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3162.7795 - EELEC = -23952.7784 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.9244 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 4400 TIME(PS) = 8.800 TEMP(K) = 300.40 PRESS = 0.0 - Etot = -16911.4360 EKtot = 3874.5462 EPtot = -20785.9822 - BOND = 0.0000 ANGLE = 4.0167 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3162.7795 - EELEC = -23952.7784 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.9244 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 48.17 - SC_Etot= 2.1558 SC_EKtot= 0.1436 SC_EPtot = 2.0122 - SC_BOND= 0.2337 SC_ANGLE= 0.4559 SC_DIHED = 1.3226 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 4600 TIME(PS) = 9.200 TEMP(K) = 292.28 PRESS = 0.0 - Etot = -16933.2180 EKtot = 3768.6387 EPtot = -20701.8567 - BOND = 0.0000 ANGLE = 7.3585 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3010.5236 - EELEC = -23719.7389 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.3171 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 4600 TIME(PS) = 9.200 TEMP(K) = 292.51 PRESS = 0.0 - Etot = -16929.0774 EKtot = 3772.7793 EPtot = -20701.8567 - BOND = 0.0000 ANGLE = 7.3585 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3010.5236 - EELEC = -23719.7389 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.3171 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 433.58 - SC_Etot= 5.4168 SC_EKtot= 1.2924 SC_EPtot = 4.1244 - SC_BOND= 3.5124 SC_ANGLE= 0.0907 SC_DIHED = 0.5213 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 4800 TIME(PS) = 9.600 TEMP(K) = 291.61 PRESS = 0.0 - Etot = -16974.4497 EKtot = 3759.9438 EPtot = -20734.3935 - BOND = 0.0000 ANGLE = 5.1508 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3160.8363 - EELEC = -23900.3805 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.9130 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 4800 TIME(PS) = 9.600 TEMP(K) = 292.00 PRESS = 0.0 - Etot = -16968.2799 EKtot = 3766.1136 EPtot = -20734.3935 - BOND = 0.0000 ANGLE = 5.1508 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3160.8363 - EELEC = -23900.3805 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.9130 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 450.24 - SC_Etot= 1.8609 SC_EKtot= 1.3421 SC_EPtot = 0.5188 - SC_BOND= 0.2373 SC_ANGLE= 0.0111 SC_DIHED = 0.2704 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 40.00000 0.00000 0.00000 -wrapping first mol.: 40.00000 0.00000 0.00000 - -| TI region 1 - - - NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 299.96 PRESS = 0.0 - Etot = -16953.8066 EKtot = 3867.6710 EPtot = -20821.4776 - BOND = 0.0000 ANGLE = 7.3162 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3103.1801 - EELEC = -23931.9740 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.1427 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 299.96 PRESS = 0.0 - Etot = -16952.6552 EKtot = 3868.8225 EPtot = -20821.4776 - BOND = 0.0000 ANGLE = 7.3162 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3103.1801 - EELEC = -23931.9740 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.1427 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 189.56 - SC_Etot= 1.3068 SC_EKtot= 0.5650 SC_EPtot = 0.7417 - SC_BOND= 0.6270 SC_ANGLE= 0.0145 SC_DIHED = 0.1002 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 5200 TIME(PS) = 10.400 TEMP(K) = 304.18 PRESS = 0.0 - Etot = -16833.1600 EKtot = 3922.0260 EPtot = -20755.1860 - BOND = 0.0000 ANGLE = 4.2381 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3094.0963 - EELEC = -23853.5205 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.2438 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 5200 TIME(PS) = 10.400 TEMP(K) = 304.27 PRESS = 0.0 - Etot = -16830.7442 EKtot = 3924.4418 EPtot = -20755.1860 - BOND = 0.0000 ANGLE = 4.2381 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3094.0963 - EELEC = -23853.5205 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.2438 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 562.75 - SC_Etot= 5.5541 SC_EKtot= 1.6774 SC_EPtot = 3.8767 - SC_BOND= 2.8828 SC_ANGLE= 0.2359 SC_DIHED = 0.7580 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 5400 TIME(PS) = 10.800 TEMP(K) = 298.39 PRESS = 0.0 - Etot = -16848.8694 EKtot = 3847.3896 EPtot = -20696.2590 - BOND = 0.0000 ANGLE = 5.0185 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3200.4716 - EELEC = -23901.7491 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.2757 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 5400 TIME(PS) = 10.800 TEMP(K) = 298.50 PRESS = 0.0 - Etot = -16846.1929 EKtot = 3850.0661 EPtot = -20696.2590 - BOND = 0.0000 ANGLE = 5.0185 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3200.4716 - EELEC = -23901.7491 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.2757 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 216.71 - SC_Etot= 2.6774 SC_EKtot= 0.6460 SC_EPtot = 2.0315 - SC_BOND= 0.0668 SC_ANGLE= 1.5677 SC_DIHED = 0.3969 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 5600 TIME(PS) = 11.200 TEMP(K) = 300.22 PRESS = 0.0 - Etot = -16911.7575 EKtot = 3870.9522 EPtot = -20782.7098 - BOND = 0.0000 ANGLE = 6.0375 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3238.9586 - EELEC = -24027.7059 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.3535 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 5600 TIME(PS) = 11.200 TEMP(K) = 300.90 PRESS = 0.0 - Etot = -16901.7255 EKtot = 3880.9843 EPtot = -20782.7098 - BOND = 0.0000 ANGLE = 6.0375 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3238.9586 - EELEC = -24027.7059 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.3535 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 58.54 - SC_Etot= 1.3503 SC_EKtot= 0.1745 SC_EPtot = 1.1758 - SC_BOND= 1.0512 SC_ANGLE= 0.0115 SC_DIHED = 0.1130 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 5800 TIME(PS) = 11.600 TEMP(K) = 295.39 PRESS = 0.0 - Etot = -16996.8736 EKtot = 3808.7892 EPtot = -20805.6628 - BOND = 0.0000 ANGLE = 4.5953 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3154.4748 - EELEC = -23964.7329 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.0184 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 5800 TIME(PS) = 11.600 TEMP(K) = 296.47 PRESS = 0.0 - Etot = -16981.7899 EKtot = 3823.8729 EPtot = -20805.6628 - BOND = 0.0000 ANGLE = 4.5953 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3154.4748 - EELEC = -23964.7329 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.0184 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 786.32 - SC_Etot= 2.9634 SC_EKtot= 2.3439 SC_EPtot = 0.6196 - SC_BOND= 0.1984 SC_ANGLE= 0.1925 SC_DIHED = 0.2287 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 6000 TIME(PS) = 12.000 TEMP(K) = 296.17 PRESS = 0.0 - Etot = -16984.7792 EKtot = 3818.7750 EPtot = -20803.5543 - BOND = 0.0000 ANGLE = 4.9603 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3237.1897 - EELEC = -24045.7042 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.4937 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 6000 TIME(PS) = 12.000 TEMP(K) = 296.26 PRESS = 0.0 - Etot = -16982.3707 EKtot = 3821.1835 EPtot = -20803.5543 - BOND = 0.0000 ANGLE = 4.9603 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3237.1897 - EELEC = -24045.7042 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.4937 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 236.14 - SC_Etot= 4.1287 SC_EKtot= 0.7039 SC_EPtot = 3.4248 - SC_BOND= 2.1634 SC_ANGLE= 0.5518 SC_DIHED = 0.7096 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 6200 TIME(PS) = 12.400 TEMP(K) = 301.40 PRESS = 0.0 - Etot = -16985.7770 EKtot = 3886.2251 EPtot = -20872.0020 - BOND = 0.0000 ANGLE = 5.1485 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3259.8308 - EELEC = -24136.9813 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.4892 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 6200 TIME(PS) = 12.400 TEMP(K) = 301.40 PRESS = 0.0 - Etot = -16984.6476 EKtot = 3887.3544 EPtot = -20872.0020 - BOND = 0.0000 ANGLE = 5.1485 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3259.8308 - EELEC = -24136.9813 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.4892 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 261.05 - SC_Etot= 12.4137 SC_EKtot= 0.7781 SC_EPtot = 11.6356 - SC_BOND= 9.0606 SC_ANGLE= 1.9289 SC_DIHED = 0.6461 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 6400 TIME(PS) = 12.800 TEMP(K) = 301.20 PRESS = 0.0 - Etot = -16864.2945 EKtot = 3883.5943 EPtot = -20747.8889 - BOND = 0.0000 ANGLE = 3.8268 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3137.2203 - EELEC = -23888.9360 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 35.6491 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 6400 TIME(PS) = 12.800 TEMP(K) = 301.27 PRESS = 0.0 - Etot = -16862.2050 EKtot = 3885.6838 EPtot = -20747.8889 - BOND = 0.0000 ANGLE = 3.8268 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3137.2203 - EELEC = -23888.9360 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 35.6491 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 26.71 - SC_Etot= 9.7851 SC_EKtot= 0.0796 SC_EPtot = 9.7054 - SC_BOND= 7.5225 SC_ANGLE= 1.3855 SC_DIHED = 0.7974 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 6600 TIME(PS) = 13.200 TEMP(K) = 302.85 PRESS = 0.0 - Etot = -16844.5659 EKtot = 3904.8950 EPtot = -20749.4609 - BOND = 0.0000 ANGLE = 4.7515 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3165.6361 - EELEC = -23919.8486 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.4642 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 6600 TIME(PS) = 13.200 TEMP(K) = 302.92 PRESS = 0.0 - Etot = -16842.4367 EKtot = 3907.0242 EPtot = -20749.4609 - BOND = 0.0000 ANGLE = 4.7515 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3165.6361 - EELEC = -23919.8486 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.4642 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 40.41 - SC_Etot= 2.0994 SC_EKtot= 0.1205 SC_EPtot = 1.9789 - SC_BOND= 1.4824 SC_ANGLE= 0.4460 SC_DIHED = 0.0505 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 6800 TIME(PS) = 13.600 TEMP(K) = 303.72 PRESS = 0.0 - Etot = -16820.1592 EKtot = 3916.1890 EPtot = -20736.3483 - BOND = 0.0000 ANGLE = 4.7107 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3227.5960 - EELEC = -23968.6550 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.4213 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 6800 TIME(PS) = 13.600 TEMP(K) = 303.83 PRESS = 0.0 - Etot = -16817.5383 EKtot = 3918.8099 EPtot = -20736.3483 - BOND = 0.0000 ANGLE = 4.7107 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3227.5960 - EELEC = -23968.6550 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.4213 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 114.81 - SC_Etot= 1.6496 SC_EKtot= 0.3422 SC_EPtot = 1.3073 - SC_BOND= 0.0877 SC_ANGLE= 0.3175 SC_DIHED = 0.9022 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 40.00000 -wrapping first mol.: 0.00000 0.00000 40.00000 - -| TI region 1 - - - NSTEP = 7000 TIME(PS) = 14.000 TEMP(K) = 295.53 PRESS = 0.0 - Etot = -16857.7113 EKtot = 3810.4910 EPtot = -20668.2023 - BOND = 0.0000 ANGLE = 5.4022 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3089.7822 - EELEC = -23763.3867 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 53.4036 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 7000 TIME(PS) = 14.000 TEMP(K) = 295.70 PRESS = 0.0 - Etot = -16854.3137 EKtot = 3813.8886 EPtot = -20668.2023 - BOND = 0.0000 ANGLE = 5.4022 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3089.7822 - EELEC = -23763.3867 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 53.4036 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 238.39 - SC_Etot= 1.8961 SC_EKtot= 0.7106 SC_EPtot = 1.1855 - SC_BOND= 0.5129 SC_ANGLE= 0.5469 SC_DIHED = 0.1257 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 7200 TIME(PS) = 14.400 TEMP(K) = 297.92 PRESS = 0.0 - Etot = -16928.2599 EKtot = 3841.3400 EPtot = -20769.5999 - BOND = 0.0000 ANGLE = 4.7508 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3200.0933 - EELEC = -23974.4441 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 36.5224 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 7200 TIME(PS) = 14.400 TEMP(K) = 299.12 PRESS = 0.0 - Etot = -16911.6186 EKtot = 3857.9813 EPtot = -20769.5999 - BOND = 0.0000 ANGLE = 4.7508 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3200.0933 - EELEC = -23974.4441 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 36.5224 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 111.90 - SC_Etot= 4.2434 SC_EKtot= 0.3336 SC_EPtot = 3.9099 - SC_BOND= 3.7387 SC_ANGLE= 0.1627 SC_DIHED = 0.0084 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 7400 TIME(PS) = 14.800 TEMP(K) = 293.20 PRESS = 0.0 - Etot = -16957.3430 EKtot = 3780.5088 EPtot = -20737.8518 - BOND = 0.0000 ANGLE = 5.1002 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3191.6472 - EELEC = -23934.5992 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 33.1233 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 7400 TIME(PS) = 14.800 TEMP(K) = 293.26 PRESS = 0.0 - Etot = -16955.4425 EKtot = 3782.4092 EPtot = -20737.8518 - BOND = 0.0000 ANGLE = 5.1002 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3191.6472 - EELEC = -23934.5992 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 33.1233 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 197.12 - SC_Etot= 5.1302 SC_EKtot= 0.5876 SC_EPtot = 4.5426 - SC_BOND= 3.5230 SC_ANGLE= 1.0114 SC_DIHED = 0.0082 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 7600 TIME(PS) = 15.200 TEMP(K) = 296.57 PRESS = 0.0 - Etot = -16956.2809 EKtot = 3823.9369 EPtot = -20780.2178 - BOND = 0.0000 ANGLE = 3.6191 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3149.1500 - EELEC = -23932.9869 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.8769 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 7600 TIME(PS) = 15.200 TEMP(K) = 297.32 PRESS = 0.0 - Etot = -16945.4763 EKtot = 3834.7415 EPtot = -20780.2178 - BOND = 0.0000 ANGLE = 3.6191 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3149.1500 - EELEC = -23932.9869 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.8769 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 165.28 - SC_Etot= 1.2512 SC_EKtot= 0.4927 SC_EPtot = 0.7585 - SC_BOND= 0.4401 SC_ANGLE= 0.0067 SC_DIHED = 0.3117 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 7800 TIME(PS) = 15.600 TEMP(K) = 302.27 PRESS = 0.0 - Etot = -16878.1834 EKtot = 3897.3984 EPtot = -20775.5818 - BOND = 0.0000 ANGLE = 4.2977 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3176.5361 - EELEC = -23956.4156 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.6636 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 7800 TIME(PS) = 15.600 TEMP(K) = 302.89 PRESS = 0.0 - Etot = -16868.9298 EKtot = 3906.6519 EPtot = -20775.5818 - BOND = 0.0000 ANGLE = 4.2977 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3176.5361 - EELEC = -23956.4156 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.6636 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 6.39 - SC_Etot= 2.2112 SC_EKtot= 0.0191 SC_EPtot = 2.1922 - SC_BOND= 1.9844 SC_ANGLE= 0.1544 SC_DIHED = 0.0534 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 40.00000 0.00000 40.00000 -wrapping first mol.: 40.00000 0.00000 40.00000 - -| TI region 1 - - - NSTEP = 8000 TIME(PS) = 16.000 TEMP(K) = 298.74 PRESS = 0.0 - Etot = -16938.0298 EKtot = 3851.8575 EPtot = -20789.8873 - BOND = 0.0000 ANGLE = 3.8290 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3177.4012 - EELEC = -23971.1175 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.8042 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 8000 TIME(PS) = 16.000 TEMP(K) = 299.87 PRESS = 0.0 - Etot = -16922.1536 EKtot = 3867.7337 EPtot = -20789.8873 - BOND = 0.0000 ANGLE = 3.8290 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3177.4012 - EELEC = -23971.1175 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.8042 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 266.71 - SC_Etot= 2.0833 SC_EKtot= 0.7950 SC_EPtot = 1.2883 - SC_BOND= 1.1646 SC_ANGLE= 0.0254 SC_DIHED = 0.0984 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 8200 TIME(PS) = 16.400 TEMP(K) = 296.16 PRESS = 0.0 - Etot = -16918.4162 EKtot = 3818.6635 EPtot = -20737.0797 - BOND = 0.0000 ANGLE = 3.8633 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3221.1202 - EELEC = -23962.0633 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.4534 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 8200 TIME(PS) = 16.400 TEMP(K) = 296.90 PRESS = 0.0 - Etot = -16907.7506 EKtot = 3829.3291 EPtot = -20737.0797 - BOND = 0.0000 ANGLE = 3.8633 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3221.1202 - EELEC = -23962.0633 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.4534 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 170.99 - SC_Etot= 5.0967 SC_EKtot= 0.5097 SC_EPtot = 4.5870 - SC_BOND= 4.3672 SC_ANGLE= 0.0341 SC_DIHED = 0.1856 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 8400 TIME(PS) = 16.800 TEMP(K) = 295.56 PRESS = 0.0 - Etot = -16909.1244 EKtot = 3810.8937 EPtot = -20720.0181 - BOND = 0.0000 ANGLE = 4.8248 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3023.1874 - EELEC = -23748.0303 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 45.3038 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 8400 TIME(PS) = 16.800 TEMP(K) = 295.72 PRESS = 0.0 - Etot = -16905.9204 EKtot = 3814.0977 EPtot = -20720.0181 - BOND = 0.0000 ANGLE = 4.8248 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3023.1874 - EELEC = -23748.0303 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 45.3038 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 28.48 - SC_Etot= 9.9022 SC_EKtot= 0.0849 SC_EPtot = 9.8173 - SC_BOND= 9.4513 SC_ANGLE= 0.3186 SC_DIHED = 0.0473 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 8600 TIME(PS) = 17.200 TEMP(K) = 301.60 PRESS = 0.0 - Etot = -16877.3926 EKtot = 3888.7471 EPtot = -20766.1397 - BOND = 0.0000 ANGLE = 4.7188 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3114.4026 - EELEC = -23885.2611 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 32.9814 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 8600 TIME(PS) = 17.200 TEMP(K) = 301.73 PRESS = 0.0 - Etot = -16874.5152 EKtot = 3891.6244 EPtot = -20766.1397 - BOND = 0.0000 ANGLE = 4.7188 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3114.4026 - EELEC = -23885.2611 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 32.9814 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 107.25 - SC_Etot= 4.9918 SC_EKtot= 0.3197 SC_EPtot = 4.6721 - SC_BOND= 4.3290 SC_ANGLE= 0.0069 SC_DIHED = 0.3362 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 8800 TIME(PS) = 17.600 TEMP(K) = 303.71 PRESS = 0.0 - Etot = -16783.7597 EKtot = 3916.0433 EPtot = -20699.8030 - BOND = 0.0000 ANGLE = 4.1169 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3095.3634 - EELEC = -23799.2832 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 49.4256 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 8800 TIME(PS) = 17.600 TEMP(K) = 303.71 PRESS = 0.0 - Etot = -16782.5725 EKtot = 3917.2304 EPtot = -20699.8030 - BOND = 0.0000 ANGLE = 4.1169 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3095.3634 - EELEC = -23799.2832 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 49.4256 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 249.31 - SC_Etot= 7.2991 SC_EKtot= 0.7431 SC_EPtot = 6.5559 - SC_BOND= 6.5082 SC_ANGLE= 0.0168 SC_DIHED = 0.0309 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 40.00000 -wrapping first mol.: 0.00000 0.00000 40.00000 - -| TI region 1 - - - NSTEP = 9000 TIME(PS) = 18.000 TEMP(K) = 295.12 PRESS = 0.0 - Etot = -16840.3914 EKtot = 3805.2108 EPtot = -20645.6022 - BOND = 0.0000 ANGLE = 3.6787 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3194.0029 - EELEC = -23843.2838 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.3511 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 9000 TIME(PS) = 18.000 TEMP(K) = 295.54 PRESS = 0.0 - Etot = -16833.8047 EKtot = 3811.7975 EPtot = -20645.6022 - BOND = 0.0000 ANGLE = 3.6787 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3194.0029 - EELEC = -23843.2838 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.3511 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 264.73 - SC_Etot= 8.4805 SC_EKtot= 0.7891 SC_EPtot = 7.6914 - SC_BOND= 7.6869 SC_ANGLE= 0.0012 SC_DIHED = 0.0034 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 9200 TIME(PS) = 18.400 TEMP(K) = 300.21 PRESS = 0.0 - Etot = -16845.4530 EKtot = 3870.8473 EPtot = -20716.3002 - BOND = 0.0000 ANGLE = 4.0247 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3213.8879 - EELEC = -23934.2127 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.2863 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 9200 TIME(PS) = 18.400 TEMP(K) = 300.41 PRESS = 0.0 - Etot = -16841.6535 EKtot = 3874.6467 EPtot = -20716.3002 - BOND = 0.0000 ANGLE = 4.0247 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3213.8879 - EELEC = -23934.2127 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.2863 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 36.71 - SC_Etot= 3.3079 SC_EKtot= 0.1094 SC_EPtot = 3.1985 - SC_BOND= 1.3583 SC_ANGLE= 0.1108 SC_DIHED = 1.7295 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 9400 TIME(PS) = 18.800 TEMP(K) = 301.59 PRESS = 0.0 - Etot = -16839.1763 EKtot = 3888.6256 EPtot = -20727.8019 - BOND = 0.0000 ANGLE = 4.9051 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2953.5837 - EELEC = -23686.2907 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.4211 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 9400 TIME(PS) = 18.800 TEMP(K) = 303.19 PRESS = 0.0 - Etot = -16817.2620 EKtot = 3910.5400 EPtot = -20727.8019 - BOND = 0.0000 ANGLE = 4.9051 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2953.5837 - EELEC = -23686.2907 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.4211 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 350.96 - SC_Etot= 3.0223 SC_EKtot= 1.0461 SC_EPtot = 1.9761 - SC_BOND= 1.0331 SC_ANGLE= 0.2793 SC_DIHED = 0.6637 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 9600 TIME(PS) = 19.200 TEMP(K) = 303.21 PRESS = 0.0 - Etot = -16768.9726 EKtot = 3909.6105 EPtot = -20678.5832 - BOND = 0.0000 ANGLE = 4.7455 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3081.0607 - EELEC = -23764.3894 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 36.9165 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 9600 TIME(PS) = 19.200 TEMP(K) = 304.65 PRESS = 0.0 - Etot = -16749.2715 EKtot = 3929.3117 EPtot = -20678.5832 - BOND = 0.0000 ANGLE = 4.7455 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3081.0607 - EELEC = -23764.3894 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 36.9165 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 47.63 - SC_Etot= 5.5250 SC_EKtot= 0.1420 SC_EPtot = 5.3830 - SC_BOND= 5.3421 SC_ANGLE= 0.0356 SC_DIHED = 0.0053 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 9800 TIME(PS) = 19.600 TEMP(K) = 303.15 PRESS = 0.0 - Etot = -16717.4971 EKtot = 3908.8432 EPtot = -20626.3403 - BOND = 0.0000 ANGLE = 5.2554 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3171.3335 - EELEC = -23802.9292 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.1831 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 9800 TIME(PS) = 19.600 TEMP(K) = 305.94 PRESS = 0.0 - Etot = -16680.3962 EKtot = 3945.9441 EPtot = -20626.3403 - BOND = 0.0000 ANGLE = 5.2554 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3171.3335 - EELEC = -23802.9292 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.1831 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 374.33 - SC_Etot= 2.7586 SC_EKtot= 1.1158 SC_EPtot = 1.6428 - SC_BOND= 1.0487 SC_ANGLE= 0.0246 SC_DIHED = 0.5695 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 40.00000 0.00000 40.00000 -wrapping first mol.: 40.00000 0.00000 40.00000 - -| TI region 1 - - - NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 299.76 PRESS = 0.0 - Etot = -16822.5364 EKtot = 3865.0799 EPtot = -20687.6163 - BOND = 0.0000 ANGLE = 6.7852 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2953.8225 - EELEC = -23648.2241 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.5056 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 299.88 PRESS = 0.0 - Etot = -16819.8507 EKtot = 3867.7656 EPtot = -20687.6163 - BOND = 0.0000 ANGLE = 6.7852 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2953.8225 - EELEC = -23648.2241 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.5056 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 815.59 - SC_Etot= 13.6745 SC_EKtot= 2.4311 SC_EPtot = 11.2434 - SC_BOND= 10.4008 SC_ANGLE= 0.7641 SC_DIHED = 0.0785 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 10200 TIME(PS) = 20.400 TEMP(K) = 295.69 PRESS = 0.0 - Etot = -16778.6261 EKtot = 3812.6361 EPtot = -20591.2622 - BOND = 0.0000 ANGLE = 4.9179 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3129.2244 - EELEC = -23725.4044 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.4804 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 10200 TIME(PS) = 20.400 TEMP(K) = 296.64 PRESS = 0.0 - Etot = -16765.1880 EKtot = 3826.0742 EPtot = -20591.2622 - BOND = 0.0000 ANGLE = 4.9179 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3129.2244 - EELEC = -23725.4044 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.4804 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 271.05 - SC_Etot= 3.8849 SC_EKtot= 0.8079 SC_EPtot = 3.0770 - SC_BOND= 2.4349 SC_ANGLE= 0.1986 SC_DIHED = 0.4435 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 10400 TIME(PS) = 20.800 TEMP(K) = 305.55 PRESS = 0.0 - Etot = -16752.5017 EKtot = 3939.7860 EPtot = -20692.2877 - BOND = 0.0000 ANGLE = 8.4905 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3240.0612 - EELEC = -23940.8394 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.2842 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 10400 TIME(PS) = 20.800 TEMP(K) = 305.89 PRESS = 0.0 - Etot = -16746.9760 EKtot = 3945.3117 EPtot = -20692.2877 - BOND = 0.0000 ANGLE = 8.4905 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3240.0612 - EELEC = -23940.8394 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.2842 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 400.53 - SC_Etot= 28.3452 SC_EKtot= 1.1939 SC_EPtot = 27.1512 - SC_BOND= 22.1792 SC_ANGLE= 4.0000 SC_DIHED = 0.9720 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 10600 TIME(PS) = 21.200 TEMP(K) = 301.06 PRESS = 0.0 - Etot = -16867.2711 EKtot = 3881.8904 EPtot = -20749.1615 - BOND = 0.0000 ANGLE = 6.2613 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3167.6488 - EELEC = -23923.0716 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.1949 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 10600 TIME(PS) = 21.200 TEMP(K) = 302.85 PRESS = 0.0 - Etot = -16843.0143 EKtot = 3906.1472 EPtot = -20749.1615 - BOND = 0.0000 ANGLE = 6.2613 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3167.6488 - EELEC = -23923.0716 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.1949 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 179.01 - SC_Etot= 26.2248 SC_EKtot= 0.5336 SC_EPtot = 25.6912 - SC_BOND= 23.5346 SC_ANGLE= 0.7953 SC_DIHED = 1.3613 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 10800 TIME(PS) = 21.600 TEMP(K) = 298.93 PRESS = 0.0 - Etot = -16978.9633 EKtot = 3854.3563 EPtot = -20833.3196 - BOND = 0.0000 ANGLE = 4.3159 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3195.9987 - EELEC = -24033.6342 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.5120 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 10800 TIME(PS) = 21.600 TEMP(K) = 299.67 PRESS = 0.0 - Etot = -16968.1596 EKtot = 3865.1599 EPtot = -20833.3196 - BOND = 0.0000 ANGLE = 4.3159 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3195.9987 - EELEC = -24033.6342 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.5120 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 645.40 - SC_Etot= 25.5326 SC_EKtot= 1.9238 SC_EPtot = 23.6088 - SC_BOND= 23.0699 SC_ANGLE= 0.3147 SC_DIHED = 0.2242 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 40.00000 0.00000 40.00000 -wrapping first mol.: 40.00000 0.00000 40.00000 - -| TI region 1 - - - NSTEP = 11000 TIME(PS) = 22.000 TEMP(K) = 302.95 PRESS = 0.0 - Etot = -16914.0025 EKtot = 3906.1580 EPtot = -20820.1605 - BOND = 0.0000 ANGLE = 4.3031 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3108.1510 - EELEC = -23932.6145 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.8393 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 11000 TIME(PS) = 22.000 TEMP(K) = 304.93 PRESS = 0.0 - Etot = -16887.1494 EKtot = 3933.0111 EPtot = -20820.1605 - BOND = 0.0000 ANGLE = 4.3031 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3108.1510 - EELEC = -23932.6145 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.8393 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 449.23 - SC_Etot= 2.4232 SC_EKtot= 1.3391 SC_EPtot = 1.0841 - SC_BOND= 0.0105 SC_ANGLE= 0.7813 SC_DIHED = 0.2923 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 11200 TIME(PS) = 22.400 TEMP(K) = 301.89 PRESS = 0.0 - Etot = -16898.8826 EKtot = 3892.5311 EPtot = -20791.4137 - BOND = 0.0000 ANGLE = 3.8422 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3227.2310 - EELEC = -24022.4869 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.3183 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 11200 TIME(PS) = 22.400 TEMP(K) = 304.52 PRESS = 0.0 - Etot = -16863.7254 EKtot = 3927.6882 EPtot = -20791.4137 - BOND = 0.0000 ANGLE = 3.8422 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3227.2310 - EELEC = -24022.4869 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.3183 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 348.52 - SC_Etot= 14.1100 SC_EKtot= 1.0389 SC_EPtot = 13.0711 - SC_BOND= 12.3069 SC_ANGLE= 0.0120 SC_DIHED = 0.7522 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 11400 TIME(PS) = 22.800 TEMP(K) = 299.96 PRESS = 0.0 - Etot = -16978.3286 EKtot = 3867.6987 EPtot = -20846.0273 - BOND = 0.0000 ANGLE = 6.1093 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3223.5618 - EELEC = -24075.6985 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 36.6231 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 11400 TIME(PS) = 22.800 TEMP(K) = 300.26 PRESS = 0.0 - Etot = -16973.3736 EKtot = 3872.6537 EPtot = -20846.0273 - BOND = 0.0000 ANGLE = 6.1093 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3223.5618 - EELEC = -24075.6985 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 36.6231 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 1088.56 - SC_Etot= 5.5200 SC_EKtot= 3.2448 SC_EPtot = 2.2752 - SC_BOND= 1.5114 SC_ANGLE= 0.6025 SC_DIHED = 0.1613 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 11600 TIME(PS) = 23.200 TEMP(K) = 293.71 PRESS = 0.0 - Etot = -16913.2238 EKtot = 3787.1015 EPtot = -20700.3253 - BOND = 0.0000 ANGLE = 4.0673 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3120.0956 - EELEC = -23824.4881 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.1388 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 11600 TIME(PS) = 23.200 TEMP(K) = 294.83 PRESS = 0.0 - Etot = -16897.6114 EKtot = 3802.7139 EPtot = -20700.3253 - BOND = 0.0000 ANGLE = 4.0673 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3120.0956 - EELEC = -23824.4881 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.1388 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 904.29 - SC_Etot= 13.3658 SC_EKtot= 2.6955 SC_EPtot = 10.6703 - SC_BOND= 8.2975 SC_ANGLE= 2.3422 SC_DIHED = 0.0305 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 11800 TIME(PS) = 23.600 TEMP(K) = 300.66 PRESS = 0.0 - Etot = -16939.9014 EKtot = 3876.6399 EPtot = -20816.5413 - BOND = 0.0000 ANGLE = 5.5447 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3209.3827 - EELEC = -24031.4688 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.0058 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 11800 TIME(PS) = 23.600 TEMP(K) = 300.64 PRESS = 0.0 - Etot = -16938.8672 EKtot = 3877.6742 EPtot = -20816.5413 - BOND = 0.0000 ANGLE = 5.5447 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3209.3827 - EELEC = -24031.4688 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.0058 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 127.89 - SC_Etot= 18.2077 SC_EKtot= 0.3812 SC_EPtot = 17.8265 - SC_BOND= 15.1308 SC_ANGLE= 2.6663 SC_DIHED = 0.0294 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 40.00000 -wrapping first mol.: 0.00000 0.00000 40.00000 - -| TI region 1 - - - NSTEP = 12000 TIME(PS) = 24.000 TEMP(K) = 295.75 PRESS = 0.0 - Etot = -16934.5139 EKtot = 3813.3943 EPtot = -20747.9081 - BOND = 0.0000 ANGLE = 5.3419 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3139.0327 - EELEC = -23892.2828 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.8980 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 12000 TIME(PS) = 24.000 TEMP(K) = 296.47 PRESS = 0.0 - Etot = -16924.0277 EKtot = 3823.8804 EPtot = -20747.9081 - BOND = 0.0000 ANGLE = 5.3419 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3139.0327 - EELEC = -23892.2828 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.8980 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 537.22 - SC_Etot= 30.2134 SC_EKtot= 1.6013 SC_EPtot = 28.6120 - SC_BOND= 28.3866 SC_ANGLE= 0.2197 SC_DIHED = 0.0057 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 12200 TIME(PS) = 24.400 TEMP(K) = 301.44 PRESS = 0.0 - Etot = -16997.9195 EKtot = 3886.7265 EPtot = -20884.6460 - BOND = 0.0000 ANGLE = 5.1273 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3178.3931 - EELEC = -24068.1665 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 50.5008 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 12200 TIME(PS) = 24.400 TEMP(K) = 302.20 PRESS = 0.0 - Etot = -16986.9466 EKtot = 3897.6995 EPtot = -20884.6460 - BOND = 0.0000 ANGLE = 5.1273 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3178.3931 - EELEC = -24068.1665 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 50.5008 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 1239.95 - SC_Etot= 8.6625 SC_EKtot= 3.6960 SC_EPtot = 4.9664 - SC_BOND= 3.8459 SC_ANGLE= 0.9627 SC_DIHED = 0.1579 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 12400 TIME(PS) = 24.800 TEMP(K) = 296.36 PRESS = 0.0 - Etot = -16841.1935 EKtot = 3821.1947 EPtot = -20662.3881 - BOND = 0.0000 ANGLE = 6.3992 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3201.5747 - EELEC = -23870.3620 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.4872 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 12400 TIME(PS) = 24.800 TEMP(K) = 297.14 PRESS = 0.0 - Etot = -16829.8590 EKtot = 3832.5291 EPtot = -20662.3881 - BOND = 0.0000 ANGLE = 6.3992 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3201.5747 - EELEC = -23870.3620 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.4872 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 1083.30 - SC_Etot= 13.0501 SC_EKtot= 3.2291 SC_EPtot = 9.8210 - SC_BOND= 8.2361 SC_ANGLE= 1.5515 SC_DIHED = 0.0333 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 12600 TIME(PS) = 25.200 TEMP(K) = 292.17 PRESS = 0.0 - Etot = -16977.2408 EKtot = 3767.2710 EPtot = -20744.5118 - BOND = 0.0000 ANGLE = 4.3064 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3086.4722 - EELEC = -23835.2904 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.8100 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 12600 TIME(PS) = 25.200 TEMP(K) = 292.46 PRESS = 0.0 - Etot = -16972.3619 EKtot = 3772.1499 EPtot = -20744.5118 - BOND = 0.0000 ANGLE = 4.3064 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3086.4722 - EELEC = -23835.2904 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.8100 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 972.46 - SC_Etot= 3.8392 SC_EKtot= 2.8987 SC_EPtot = 0.9405 - SC_BOND= 0.8196 SC_ANGLE= 0.1040 SC_DIHED = 0.0169 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 12800 TIME(PS) = 25.600 TEMP(K) = 292.51 PRESS = 0.0 - Etot = -16899.7665 EKtot = 3771.6009 EPtot = -20671.3674 - BOND = 0.0000 ANGLE = 4.0816 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3106.6937 - EELEC = -23782.1426 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.3238 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 12800 TIME(PS) = 25.600 TEMP(K) = 292.60 PRESS = 0.0 - Etot = -16897.4310 EKtot = 3773.9363 EPtot = -20671.3674 - BOND = 0.0000 ANGLE = 4.0816 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3106.6937 - EELEC = -23782.1426 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.3238 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 359.77 - SC_Etot= 1.9387 SC_EKtot= 1.0724 SC_EPtot = 0.8663 - SC_BOND= 0.0898 SC_ANGLE= 0.4997 SC_DIHED = 0.2768 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 40.00000 -wrapping first mol.: 0.00000 0.00000 40.00000 - -| TI region 1 - - - NSTEP = 13000 TIME(PS) = 26.000 TEMP(K) = 299.79 PRESS = 0.0 - Etot = -16909.7822 EKtot = 3865.4323 EPtot = -20775.2145 - BOND = 0.0000 ANGLE = 3.7498 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3223.8600 - EELEC = -24002.8243 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.1550 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 13000 TIME(PS) = 26.000 TEMP(K) = 299.93 PRESS = 0.0 - Etot = -16906.7478 EKtot = 3868.4667 EPtot = -20775.2145 - BOND = 0.0000 ANGLE = 3.7498 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3223.8600 - EELEC = -24002.8243 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.1550 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 154.15 - SC_Etot= 1.3952 SC_EKtot= 0.4595 SC_EPtot = 0.9358 - SC_BOND= 0.2347 SC_ANGLE= 0.4601 SC_DIHED = 0.2409 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 13200 TIME(PS) = 26.400 TEMP(K) = 300.28 PRESS = 0.0 - Etot = -16909.2203 EKtot = 3871.8329 EPtot = -20781.0532 - BOND = 0.0000 ANGLE = 4.5813 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3125.8248 - EELEC = -23911.4593 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.5426 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 13200 TIME(PS) = 26.400 TEMP(K) = 301.70 PRESS = 0.0 - Etot = -16889.7571 EKtot = 3891.2961 EPtot = -20781.0532 - BOND = 0.0000 ANGLE = 4.5813 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3125.8248 - EELEC = -23911.4593 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.5426 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 43.05 - SC_Etot= 1.0944 SC_EKtot= 0.1283 SC_EPtot = 0.9661 - SC_BOND= 0.0184 SC_ANGLE= 0.1814 SC_DIHED = 0.7664 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 13400 TIME(PS) = 26.800 TEMP(K) = 295.87 PRESS = 0.0 - Etot = -16895.6682 EKtot = 3814.9234 EPtot = -20710.5917 - BOND = 0.0000 ANGLE = 4.6481 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3125.4804 - EELEC = -23840.7201 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 47.4568 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 13400 TIME(PS) = 26.800 TEMP(K) = 296.52 PRESS = 0.0 - Etot = -16886.0964 EKtot = 3824.4953 EPtot = -20710.5917 - BOND = 0.0000 ANGLE = 4.6481 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3125.4804 - EELEC = -23840.7201 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 47.4568 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 480.24 - SC_Etot= 10.3317 SC_EKtot= 1.4315 SC_EPtot = 8.9002 - SC_BOND= 8.3424 SC_ANGLE= 0.1537 SC_DIHED = 0.4041 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 13600 TIME(PS) = 27.200 TEMP(K) = 302.52 PRESS = 0.0 - Etot = -16856.7498 EKtot = 3900.7145 EPtot = -20757.4643 - BOND = 0.0000 ANGLE = 4.2694 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3096.8598 - EELEC = -23858.5934 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.0358 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 13600 TIME(PS) = 27.200 TEMP(K) = 303.33 PRESS = 0.0 - Etot = -16845.1836 EKtot = 3912.2807 EPtot = -20757.4643 - BOND = 0.0000 ANGLE = 4.2694 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3096.8598 - EELEC = -23858.5934 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.0358 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 701.18 - SC_Etot= 9.4694 SC_EKtot= 2.0901 SC_EPtot = 7.3793 - SC_BOND= 7.3243 SC_ANGLE= 0.0433 SC_DIHED = 0.0117 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 13800 TIME(PS) = 27.600 TEMP(K) = 302.07 PRESS = 0.0 - Etot = -16933.9668 EKtot = 3894.7954 EPtot = -20828.7622 - BOND = 0.0000 ANGLE = 4.3718 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3167.5285 - EELEC = -24000.6625 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.0404 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 13800 TIME(PS) = 27.600 TEMP(K) = 302.46 PRESS = 0.0 - Etot = -16927.6549 EKtot = 3901.1074 EPtot = -20828.7622 - BOND = 0.0000 ANGLE = 4.3718 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3167.5285 - EELEC = -24000.6625 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.0404 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 44.04 - SC_Etot= 7.1920 SC_EKtot= 0.1313 SC_EPtot = 7.0607 - SC_BOND= 6.4570 SC_ANGLE= 0.3290 SC_DIHED = 0.2747 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 40.00000 0.00000 40.00000 -wrapping first mol.: 40.00000 0.00000 40.00000 - -| TI region 1 - - - NSTEP = 14000 TIME(PS) = 28.000 TEMP(K) = 306.62 PRESS = 0.0 - Etot = -16889.2940 EKtot = 3953.5564 EPtot = -20842.8504 - BOND = 0.0000 ANGLE = 5.0110 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3107.9593 - EELEC = -23955.8207 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.9150 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 14000 TIME(PS) = 28.000 TEMP(K) = 307.30 PRESS = 0.0 - Etot = -16879.2758 EKtot = 3963.5746 EPtot = -20842.8504 - BOND = 0.0000 ANGLE = 5.0110 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3107.9593 - EELEC = -23955.8207 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.9150 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 156.20 - SC_Etot= 8.3935 SC_EKtot= 0.4656 SC_EPtot = 7.9279 - SC_BOND= 6.0416 SC_ANGLE= 1.8799 SC_DIHED = 0.0065 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 14200 TIME(PS) = 28.400 TEMP(K) = 298.22 PRESS = 0.0 - Etot = -16847.9706 EKtot = 3845.2434 EPtot = -20693.2140 - BOND = 0.0000 ANGLE = 6.0366 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3040.6609 - EELEC = -23739.9115 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.6488 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 14200 TIME(PS) = 28.400 TEMP(K) = 298.50 PRESS = 0.0 - Etot = -16843.1617 EKtot = 3850.0523 EPtot = -20693.2140 - BOND = 0.0000 ANGLE = 6.0366 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3040.6609 - EELEC = -23739.9115 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.6488 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 37.44 - SC_Etot= 9.4192 SC_EKtot= 0.1116 SC_EPtot = 9.3076 - SC_BOND= 8.8654 SC_ANGLE= 0.3987 SC_DIHED = 0.0435 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 14400 TIME(PS) = 28.800 TEMP(K) = 301.19 PRESS = 0.0 - Etot = -16776.8231 EKtot = 3883.4569 EPtot = -20660.2800 - BOND = 0.0000 ANGLE = 4.1565 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3079.5366 - EELEC = -23743.9731 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.3822 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 14400 TIME(PS) = 28.800 TEMP(K) = 301.54 PRESS = 0.0 - Etot = -16771.1190 EKtot = 3889.1610 EPtot = -20660.2800 - BOND = 0.0000 ANGLE = 4.1565 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3079.5366 - EELEC = -23743.9731 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.3822 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 140.89 - SC_Etot= 10.7190 SC_EKtot= 0.4200 SC_EPtot = 10.2990 - SC_BOND= 8.0064 SC_ANGLE= 2.2852 SC_DIHED = 0.0075 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 14600 TIME(PS) = 29.200 TEMP(K) = 298.84 PRESS = 0.0 - Etot = -16797.3606 EKtot = 3853.2536 EPtot = -20650.6142 - BOND = 0.0000 ANGLE = 4.9395 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3101.9469 - EELEC = -23757.5006 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 36.0337 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 14600 TIME(PS) = 29.200 TEMP(K) = 299.16 PRESS = 0.0 - Etot = -16792.0956 EKtot = 3858.5186 EPtot = -20650.6142 - BOND = 0.0000 ANGLE = 4.9395 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3101.9469 - EELEC = -23757.5006 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 36.0337 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 201.43 - SC_Etot= 8.0071 SC_EKtot= 0.6004 SC_EPtot = 7.4067 - SC_BOND= 7.0522 SC_ANGLE= 0.2642 SC_DIHED = 0.0902 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 14800 TIME(PS) = 29.600 TEMP(K) = 306.38 PRESS = 0.0 - Etot = -16752.7469 EKtot = 3950.4388 EPtot = -20703.1857 - BOND = 0.0000 ANGLE = 5.2180 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3039.1477 - EELEC = -23747.5515 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.7206 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 14800 TIME(PS) = 29.600 TEMP(K) = 306.36 PRESS = 0.0 - Etot = -16751.7806 EKtot = 3951.4051 EPtot = -20703.1857 - BOND = 0.0000 ANGLE = 5.2180 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3039.1477 - EELEC = -23747.5515 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.7206 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 105.87 - SC_Etot= 7.5390 SC_EKtot= 0.3156 SC_EPtot = 7.2235 - SC_BOND= 6.5470 SC_ANGLE= 0.3248 SC_DIHED = 0.3517 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 40.00000 0.00000 40.00000 -wrapping first mol.: 40.00000 0.00000 40.00000 - -| TI region 1 - - - NSTEP = 15000 TIME(PS) = 30.000 TEMP(K) = 305.16 PRESS = 0.0 - Etot = -16829.2291 EKtot = 3934.7246 EPtot = -20763.9536 - BOND = 0.0000 ANGLE = 5.9560 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3221.6572 - EELEC = -23991.5668 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 44.1678 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 15000 TIME(PS) = 30.000 TEMP(K) = 305.28 PRESS = 0.0 - Etot = -16826.5306 EKtot = 3937.4231 EPtot = -20763.9536 - BOND = 0.0000 ANGLE = 5.9560 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3221.6572 - EELEC = -23991.5668 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 44.1678 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 262.07 - SC_Etot= 1.5988 SC_EKtot= 0.7812 SC_EPtot = 0.8176 - SC_BOND= 0.2243 SC_ANGLE= 0.3946 SC_DIHED = 0.1987 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 15200 TIME(PS) = 30.400 TEMP(K) = 302.04 PRESS = 0.0 - Etot = -16880.8124 EKtot = 3894.4742 EPtot = -20775.2865 - BOND = 0.0000 ANGLE = 5.5452 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3152.8453 - EELEC = -23933.6770 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.8656 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 15200 TIME(PS) = 30.400 TEMP(K) = 302.19 PRESS = 0.0 - Etot = -16877.6998 EKtot = 3897.5868 EPtot = -20775.2865 - BOND = 0.0000 ANGLE = 5.5452 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3152.8453 - EELEC = -23933.6770 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.8656 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 191.76 - SC_Etot= 2.5127 SC_EKtot= 0.5716 SC_EPtot = 1.9411 - SC_BOND= 0.9285 SC_ANGLE= 0.6247 SC_DIHED = 0.3878 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 15400 TIME(PS) = 30.800 TEMP(K) = 300.19 PRESS = 0.0 - Etot = -16858.2744 EKtot = 3870.5940 EPtot = -20728.8684 - BOND = 0.0000 ANGLE = 6.4475 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3008.3624 - EELEC = -23743.6783 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.8496 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 15400 TIME(PS) = 30.800 TEMP(K) = 300.84 PRESS = 0.0 - Etot = -16848.6442 EKtot = 3880.2242 EPtot = -20728.8684 - BOND = 0.0000 ANGLE = 6.4475 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3008.3624 - EELEC = -23743.6783 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.8496 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 110.74 - SC_Etot= 0.9951 SC_EKtot= 0.3301 SC_EPtot = 0.6650 - SC_BOND= 0.3632 SC_ANGLE= 0.2003 SC_DIHED = 0.1015 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 15600 TIME(PS) = 31.200 TEMP(K) = 297.07 PRESS = 0.0 - Etot = -16874.6839 EKtot = 3830.3643 EPtot = -20705.0482 - BOND = 0.0000 ANGLE = 4.7849 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3259.3560 - EELEC = -23969.1891 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.3425 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 15600 TIME(PS) = 31.200 TEMP(K) = 297.44 PRESS = 0.0 - Etot = -16868.7414 EKtot = 3836.3067 EPtot = -20705.0482 - BOND = 0.0000 ANGLE = 4.7849 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3259.3560 - EELEC = -23969.1891 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.3425 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 167.72 - SC_Etot= 2.5386 SC_EKtot= 0.4999 SC_EPtot = 2.0387 - SC_BOND= 1.7385 SC_ANGLE= 0.2266 SC_DIHED = 0.0736 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 15800 TIME(PS) = 31.600 TEMP(K) = 298.78 PRESS = 0.0 - Etot = -16848.8287 EKtot = 3852.4594 EPtot = -20701.2881 - BOND = 0.0000 ANGLE = 5.2093 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3150.0827 - EELEC = -23856.5802 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.0274 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 15800 TIME(PS) = 31.600 TEMP(K) = 298.96 PRESS = 0.0 - Etot = -16845.3305 EKtot = 3855.9576 EPtot = -20701.2881 - BOND = 0.0000 ANGLE = 5.2093 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3150.0827 - EELEC = -23856.5802 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.0274 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 233.76 - SC_Etot= 6.4237 SC_EKtot= 0.6968 SC_EPtot = 5.7269 - SC_BOND= 5.1903 SC_ANGLE= 0.4313 SC_DIHED = 0.1053 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 40.00000 -wrapping first mol.: 0.00000 0.00000 40.00000 - -| TI region 1 - - - NSTEP = 16000 TIME(PS) = 32.000 TEMP(K) = 303.08 PRESS = 0.0 - Etot = -16877.3557 EKtot = 3907.9307 EPtot = -20785.2865 - BOND = 0.0000 ANGLE = 3.6467 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3253.9023 - EELEC = -24042.8354 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.2080 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 16000 TIME(PS) = 32.000 TEMP(K) = 303.41 PRESS = 0.0 - Etot = -16871.9230 EKtot = 3913.3634 EPtot = -20785.2865 - BOND = 0.0000 ANGLE = 3.6467 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3253.9023 - EELEC = -24042.8354 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.2080 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 45.11 - SC_Etot= 4.1686 SC_EKtot= 0.1344 SC_EPtot = 4.0342 - SC_BOND= 3.8252 SC_ANGLE= 0.1969 SC_DIHED = 0.0121 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 16200 TIME(PS) = 32.400 TEMP(K) = 299.14 PRESS = 0.0 - Etot = -16952.3298 EKtot = 3857.0399 EPtot = -20809.3696 - BOND = 0.0000 ANGLE = 4.4363 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3169.2843 - EELEC = -23983.0903 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.1089 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 16200 TIME(PS) = 32.400 TEMP(K) = 299.28 PRESS = 0.0 - Etot = -16949.2634 EKtot = 3860.1062 EPtot = -20809.3696 - BOND = 0.0000 ANGLE = 4.4363 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3169.2843 - EELEC = -23983.0903 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.1089 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 24.66 - SC_Etot= 1.1998 SC_EKtot= 0.0735 SC_EPtot = 1.1263 - SC_BOND= 0.1024 SC_ANGLE= 0.0090 SC_DIHED = 1.0150 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 16400 TIME(PS) = 32.800 TEMP(K) = 297.57 PRESS = 0.0 - Etot = -16996.5257 EKtot = 3836.8464 EPtot = -20833.3721 - BOND = 0.0000 ANGLE = 5.4076 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3252.5030 - EELEC = -24091.2827 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.4883 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 16400 TIME(PS) = 32.800 TEMP(K) = 298.33 PRESS = 0.0 - Etot = -16985.4967 EKtot = 3847.8754 EPtot = -20833.3721 - BOND = 0.0000 ANGLE = 5.4076 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3252.5030 - EELEC = -24091.2827 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.4883 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 259.75 - SC_Etot= 1.9086 SC_EKtot= 0.7743 SC_EPtot = 1.1344 - SC_BOND= 0.0196 SC_ANGLE= 1.0975 SC_DIHED = 0.0172 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 16600 TIME(PS) = 33.200 TEMP(K) = 301.21 PRESS = 0.0 - Etot = -16919.7626 EKtot = 3883.7754 EPtot = -20803.5380 - BOND = 0.0000 ANGLE = 4.6424 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3140.8707 - EELEC = -23949.0512 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.1779 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 16600 TIME(PS) = 33.200 TEMP(K) = 301.98 PRESS = 0.0 - Etot = -16908.6889 EKtot = 3894.8491 EPtot = -20803.5380 - BOND = 0.0000 ANGLE = 4.6424 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3140.8707 - EELEC = -23949.0512 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.1779 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 571.92 - SC_Etot= 1.7426 SC_EKtot= 1.7048 SC_EPtot = 0.0378 - SC_BOND= 0.0336 SC_ANGLE= 0.0016 SC_DIHED = 0.0025 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 16800 TIME(PS) = 33.600 TEMP(K) = 296.95 PRESS = 0.0 - Etot = -16900.8646 EKtot = 3828.8883 EPtot = -20729.7529 - BOND = 0.0000 ANGLE = 4.4433 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3240.2342 - EELEC = -23974.4304 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 44.5427 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 16800 TIME(PS) = 33.600 TEMP(K) = 297.17 PRESS = 0.0 - Etot = -16896.8814 EKtot = 3832.8715 EPtot = -20729.7529 - BOND = 0.0000 ANGLE = 4.4433 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3240.2342 - EELEC = -23974.4304 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 44.5427 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 593.50 - SC_Etot= 1.8131 SC_EKtot= 1.7691 SC_EPtot = 0.0440 - SC_BOND= 0.0097 SC_ANGLE= 0.0300 SC_DIHED = 0.0042 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 40.00000 0.00000 40.00000 -wrapping first mol.: 40.00000 0.00000 40.00000 - -| TI region 1 - - - NSTEP = 17000 TIME(PS) = 34.000 TEMP(K) = 297.24 PRESS = 0.0 - Etot = -16829.2033 EKtot = 3832.5262 EPtot = -20661.7295 - BOND = 0.0000 ANGLE = 4.9820 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3161.2649 - EELEC = -23827.9764 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.6238 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 17000 TIME(PS) = 34.000 TEMP(K) = 297.78 PRESS = 0.0 - Etot = -16820.9653 EKtot = 3840.7643 EPtot = -20661.7295 - BOND = 0.0000 ANGLE = 4.9820 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3161.2649 - EELEC = -23827.9764 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.6238 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 568.11 - SC_Etot= 2.0635 SC_EKtot= 1.6934 SC_EPtot = 0.3701 - SC_BOND= 0.1931 SC_ANGLE= 0.1141 SC_DIHED = 0.0629 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 17200 TIME(PS) = 34.400 TEMP(K) = 302.97 PRESS = 0.0 - Etot = -16808.9900 EKtot = 3906.4936 EPtot = -20715.4837 - BOND = 0.0000 ANGLE = 5.7257 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3106.2525 - EELEC = -23827.4619 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.9905 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 17200 TIME(PS) = 34.400 TEMP(K) = 303.87 PRESS = 0.0 - Etot = -16796.2521 EKtot = 3919.2316 EPtot = -20715.4837 - BOND = 0.0000 ANGLE = 5.7257 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3106.2525 - EELEC = -23827.4619 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.9905 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 284.27 - SC_Etot= 3.9645 SC_EKtot= 0.8474 SC_EPtot = 3.1171 - SC_BOND= 2.7089 SC_ANGLE= 0.0195 SC_DIHED = 0.3888 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 17400 TIME(PS) = 34.800 TEMP(K) = 299.51 PRESS = 0.0 - Etot = -16824.6991 EKtot = 3861.9000 EPtot = -20686.5991 - BOND = 0.0000 ANGLE = 3.6622 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3073.4572 - EELEC = -23763.7185 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 45.5846 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 17400 TIME(PS) = 34.800 TEMP(K) = 299.46 PRESS = 0.0 - Etot = -16824.2258 EKtot = 3862.3733 EPtot = -20686.5991 - BOND = 0.0000 ANGLE = 3.6622 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3073.4572 - EELEC = -23763.7185 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 45.5846 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 128.43 - SC_Etot= 3.6308 SC_EKtot= 0.3828 SC_EPtot = 3.2480 - SC_BOND= 1.3559 SC_ANGLE= 1.0334 SC_DIHED = 0.8587 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 17600 TIME(PS) = 35.200 TEMP(K) = 299.99 PRESS = 0.0 - Etot = -16877.8564 EKtot = 3868.0467 EPtot = -20745.9030 - BOND = 0.0000 ANGLE = 4.4372 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3117.2908 - EELEC = -23867.6310 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.1725 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 17600 TIME(PS) = 35.200 TEMP(K) = 301.78 PRESS = 0.0 - Etot = -16853.5644 EKtot = 3892.3386 EPtot = -20745.9030 - BOND = 0.0000 ANGLE = 4.4372 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3117.2908 - EELEC = -23867.6310 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.1725 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 320.14 - SC_Etot= 1.3029 SC_EKtot= 0.9543 SC_EPtot = 0.3487 - SC_BOND= 0.1562 SC_ANGLE= 0.0061 SC_DIHED = 0.1864 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 17800 TIME(PS) = 35.600 TEMP(K) = 304.21 PRESS = 0.0 - Etot = -16873.7721 EKtot = 3922.5100 EPtot = -20796.2821 - BOND = 0.0000 ANGLE = 6.4212 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3060.4068 - EELEC = -23863.1102 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.2525 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 17800 TIME(PS) = 35.600 TEMP(K) = 305.04 PRESS = 0.0 - Etot = -16861.9371 EKtot = 3934.3450 EPtot = -20796.2821 - BOND = 0.0000 ANGLE = 6.4212 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3060.4068 - EELEC = -23863.1102 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.2525 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 521.89 - SC_Etot= 7.7414 SC_EKtot= 1.5556 SC_EPtot = 6.1858 - SC_BOND= 5.7128 SC_ANGLE= 0.4072 SC_DIHED = 0.0658 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 40.00000 -wrapping first mol.: 0.00000 0.00000 40.00000 - -| TI region 1 - - - NSTEP = 18000 TIME(PS) = 36.000 TEMP(K) = 290.53 PRESS = 0.0 - Etot = -16872.3188 EKtot = 3746.0572 EPtot = -20618.3760 - BOND = 0.0000 ANGLE = 3.4401 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3152.0825 - EELEC = -23773.8986 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.5222 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 18000 TIME(PS) = 36.000 TEMP(K) = 290.85 PRESS = 0.0 - Etot = -16867.0310 EKtot = 3751.3450 EPtot = -20618.3760 - BOND = 0.0000 ANGLE = 3.4401 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3152.0825 - EELEC = -23773.8986 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.5222 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 476.81 - SC_Etot= 7.1125 SC_EKtot= 1.4213 SC_EPtot = 5.6913 - SC_BOND= 5.3976 SC_ANGLE= 0.2773 SC_DIHED = 0.0163 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 18200 TIME(PS) = 36.400 TEMP(K) = 300.29 PRESS = 0.0 - Etot = -16855.9362 EKtot = 3871.9618 EPtot = -20727.8980 - BOND = 0.0000 ANGLE = 4.6394 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3176.5926 - EELEC = -23909.1300 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.1540 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 18200 TIME(PS) = 36.400 TEMP(K) = 300.68 PRESS = 0.0 - Etot = -16849.7080 EKtot = 3878.1900 EPtot = -20727.8980 - BOND = 0.0000 ANGLE = 4.6394 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3176.5926 - EELEC = -23909.1300 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.1540 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 261.06 - SC_Etot= 6.0665 SC_EKtot= 0.7782 SC_EPtot = 5.2883 - SC_BOND= 5.1795 SC_ANGLE= 0.0307 SC_DIHED = 0.0781 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 18400 TIME(PS) = 36.800 TEMP(K) = 299.30 PRESS = 0.0 - Etot = -16884.4518 EKtot = 3859.1501 EPtot = -20743.6020 - BOND = 0.0000 ANGLE = 3.4375 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3155.4794 - EELEC = -23902.5189 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.6690 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 18400 TIME(PS) = 36.800 TEMP(K) = 300.26 PRESS = 0.0 - Etot = -16870.9154 EKtot = 3872.6866 EPtot = -20743.6020 - BOND = 0.0000 ANGLE = 3.4375 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3155.4794 - EELEC = -23902.5189 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.6690 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 368.07 - SC_Etot= 2.4936 SC_EKtot= 1.0971 SC_EPtot = 1.3965 - SC_BOND= 0.0040 SC_ANGLE= 0.0095 SC_DIHED = 1.3831 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 18600 TIME(PS) = 37.200 TEMP(K) = 298.68 PRESS = 0.0 - Etot = -16965.2510 EKtot = 3851.1249 EPtot = -20816.3759 - BOND = 0.0000 ANGLE = 5.3555 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3266.6688 - EELEC = -24088.4002 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.6343 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 18600 TIME(PS) = 37.200 TEMP(K) = 299.87 PRESS = 0.0 - Etot = -16948.6873 EKtot = 3867.6885 EPtot = -20816.3759 - BOND = 0.0000 ANGLE = 5.3555 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3266.6688 - EELEC = -24088.4002 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.6343 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 301.30 - SC_Etot= 6.4967 SC_EKtot= 0.8981 SC_EPtot = 5.5986 - SC_BOND= 5.3469 SC_ANGLE= 0.1936 SC_DIHED = 0.0580 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 18800 TIME(PS) = 37.600 TEMP(K) = 297.02 PRESS = 0.0 - Etot = -16902.5995 EKtot = 3829.7920 EPtot = -20732.3915 - BOND = 0.0000 ANGLE = 5.2773 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3069.2218 - EELEC = -23806.8906 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.4088 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 18800 TIME(PS) = 37.600 TEMP(K) = 299.49 PRESS = 0.0 - Etot = -16869.5969 EKtot = 3862.7946 EPtot = -20732.3915 - BOND = 0.0000 ANGLE = 5.2773 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3069.2218 - EELEC = -23806.8906 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.4088 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 363.91 - SC_Etot= 5.2334 SC_EKtot= 1.0847 SC_EPtot = 4.1486 - SC_BOND= 0.5141 SC_ANGLE= 1.9887 SC_DIHED = 1.6458 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 40.00000 -wrapping first mol.: 0.00000 0.00000 40.00000 - -| TI region 1 - - - NSTEP = 19000 TIME(PS) = 38.000 TEMP(K) = 294.06 PRESS = 0.0 - Etot = -16976.5624 EKtot = 3791.5938 EPtot = -20768.1562 - BOND = 0.0000 ANGLE = 4.6058 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3084.5835 - EELEC = -23857.3455 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.5242 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 19000 TIME(PS) = 38.000 TEMP(K) = 294.41 PRESS = 0.0 - Etot = -16970.9330 EKtot = 3797.2232 EPtot = -20768.1562 - BOND = 0.0000 ANGLE = 4.6058 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3084.5835 - EELEC = -23857.3455 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.5242 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 126.16 - SC_Etot= 0.9088 SC_EKtot= 0.3761 SC_EPtot = 0.5328 - SC_BOND= 0.5233 SC_ANGLE= 0.0067 SC_DIHED = 0.0027 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 19200 TIME(PS) = 38.400 TEMP(K) = 298.89 PRESS = 0.0 - Etot = -16919.4998 EKtot = 3853.8662 EPtot = -20773.3660 - BOND = 0.0000 ANGLE = 6.5251 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3095.2616 - EELEC = -23875.1527 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.7664 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 19200 TIME(PS) = 38.400 TEMP(K) = 299.08 PRESS = 0.0 - Etot = -16915.9084 EKtot = 3857.4576 EPtot = -20773.3660 - BOND = 0.0000 ANGLE = 6.5251 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3095.2616 - EELEC = -23875.1527 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.7664 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 194.80 - SC_Etot= 2.2299 SC_EKtot= 0.5806 SC_EPtot = 1.6492 - SC_BOND= 1.5605 SC_ANGLE= 0.0378 SC_DIHED = 0.0510 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 19400 TIME(PS) = 38.800 TEMP(K) = 297.47 PRESS = 0.0 - Etot = -16881.5076 EKtot = 3835.5801 EPtot = -20717.0878 - BOND = 0.0000 ANGLE = 5.6817 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3145.7632 - EELEC = -23868.5327 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.5465 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 19400 TIME(PS) = 38.800 TEMP(K) = 297.99 PRESS = 0.0 - Etot = -16873.6225 EKtot = 3843.4653 EPtot = -20717.0878 - BOND = 0.0000 ANGLE = 5.6817 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3145.7632 - EELEC = -23868.5327 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.5465 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 102.44 - SC_Etot= 0.4915 SC_EKtot= 0.3054 SC_EPtot = 0.1861 - SC_BOND= 0.0058 SC_ANGLE= 0.1227 SC_DIHED = 0.0576 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 19600 TIME(PS) = 39.200 TEMP(K) = 300.35 PRESS = 0.0 - Etot = -16915.2239 EKtot = 3872.6392 EPtot = -20787.8631 - BOND = 0.0000 ANGLE = 3.9374 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3305.7947 - EELEC = -24097.5953 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 35.7108 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 19600 TIME(PS) = 39.200 TEMP(K) = 300.54 PRESS = 0.0 - Etot = -16911.5802 EKtot = 3876.2829 EPtot = -20787.8631 - BOND = 0.0000 ANGLE = 3.9374 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3305.7947 - EELEC = -24097.5953 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 35.7108 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 117.84 - SC_Etot= 2.3283 SC_EKtot= 0.3513 SC_EPtot = 1.9771 - SC_BOND= 0.9819 SC_ANGLE= 0.6729 SC_DIHED = 0.3223 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 19800 TIME(PS) = 39.600 TEMP(K) = 298.70 PRESS = 0.0 - Etot = -16943.9692 EKtot = 3851.3530 EPtot = -20795.3222 - BOND = 0.0000 ANGLE = 4.1862 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3162.4897 - EELEC = -23961.9981 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.6713 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 19800 TIME(PS) = 39.600 TEMP(K) = 299.20 PRESS = 0.0 - Etot = -16936.2808 EKtot = 3859.0414 EPtot = -20795.3222 - BOND = 0.0000 ANGLE = 4.1862 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3162.4897 - EELEC = -23961.9981 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.6713 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 511.85 - SC_Etot= 1.8729 SC_EKtot= 1.5257 SC_EPtot = 0.3471 - SC_BOND= 0.0000 SC_ANGLE= 0.3418 SC_DIHED = 0.0054 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 40.00000 -wrapping first mol.: 0.00000 0.00000 40.00000 - -| TI region 1 - - - NSTEP = 20000 TIME(PS) = 40.000 TEMP(K) = 292.49 PRESS = 0.0 - Etot = -16891.6403 EKtot = 3771.2782 EPtot = -20662.9186 - BOND = 0.0000 ANGLE = 4.7454 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3146.0866 - EELEC = -23813.7505 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.9178 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 20000 TIME(PS) = 40.000 TEMP(K) = 293.05 PRESS = 0.0 - Etot = -16883.2538 EKtot = 3779.6648 EPtot = -20662.9186 - BOND = 0.0000 ANGLE = 4.7454 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3146.0866 - EELEC = -23813.7505 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.9178 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 261.12 - SC_Etot= 3.0478 SC_EKtot= 0.7784 SC_EPtot = 2.2694 - SC_BOND= 1.7930 SC_ANGLE= 0.4279 SC_DIHED = 0.0485 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 20200 TIME(PS) = 40.400 TEMP(K) = 297.60 PRESS = 0.0 - Etot = -16919.6281 EKtot = 3837.1892 EPtot = -20756.8173 - BOND = 0.0000 ANGLE = 3.4572 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3172.4539 - EELEC = -23932.7284 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.7666 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 20200 TIME(PS) = 40.400 TEMP(K) = 299.42 PRESS = 0.0 - Etot = -16894.9954 EKtot = 3861.8218 EPtot = -20756.8173 - BOND = 0.0000 ANGLE = 3.4572 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3172.4539 - EELEC = -23932.7284 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.7666 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 315.60 - SC_Etot= 1.9417 SC_EKtot= 0.9407 SC_EPtot = 1.0010 - SC_BOND= 0.4860 SC_ANGLE= 0.2680 SC_DIHED = 0.2470 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 20400 TIME(PS) = 40.800 TEMP(K) = 299.55 PRESS = 0.0 - Etot = -16964.8589 EKtot = 3862.3883 EPtot = -20827.2472 - BOND = 0.0000 ANGLE = 5.2870 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3222.0852 - EELEC = -24054.6194 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.0275 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 20400 TIME(PS) = 40.800 TEMP(K) = 300.09 PRESS = 0.0 - Etot = -16956.6661 EKtot = 3870.5811 EPtot = -20827.2472 - BOND = 0.0000 ANGLE = 5.2870 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3222.0852 - EELEC = -24054.6194 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.0275 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 182.50 - SC_Etot= 5.0930 SC_EKtot= 0.5440 SC_EPtot = 4.5490 - SC_BOND= 1.8171 SC_ANGLE= 0.9653 SC_DIHED = 1.7666 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 20600 TIME(PS) = 41.200 TEMP(K) = 296.60 PRESS = 0.0 - Etot = -16923.2798 EKtot = 3824.3637 EPtot = -20747.6435 - BOND = 0.0000 ANGLE = 5.2716 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3192.6531 - EELEC = -23945.5683 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.4248 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 20600 TIME(PS) = 41.200 TEMP(K) = 297.05 PRESS = 0.0 - Etot = -16916.3836 EKtot = 3831.2599 EPtot = -20747.6435 - BOND = 0.0000 ANGLE = 5.2716 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3192.6531 - EELEC = -23945.5683 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.4248 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 875.59 - SC_Etot= 4.3346 SC_EKtot= 2.6100 SC_EPtot = 1.7246 - SC_BOND= 1.1177 SC_ANGLE= 0.1026 SC_DIHED = 0.5043 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 20800 TIME(PS) = 41.600 TEMP(K) = 298.67 PRESS = 0.0 - Etot = -16869.3607 EKtot = 3851.0442 EPtot = -20720.4049 - BOND = 0.0000 ANGLE = 5.5214 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3119.8461 - EELEC = -23845.7724 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.2451 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 20800 TIME(PS) = 41.600 TEMP(K) = 299.89 PRESS = 0.0 - Etot = -16852.5057 EKtot = 3867.8992 EPtot = -20720.4049 - BOND = 0.0000 ANGLE = 5.5214 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3119.8461 - EELEC = -23845.7724 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.2451 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 904.99 - SC_Etot= 2.9673 SC_EKtot= 2.6976 SC_EPtot = 0.2697 - SC_BOND= 0.0017 SC_ANGLE= 0.1235 SC_DIHED = 0.1445 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 40.00000 -wrapping first mol.: 0.00000 0.00000 40.00000 - -| TI region 1 - - - NSTEP = 21000 TIME(PS) = 42.000 TEMP(K) = 296.04 PRESS = 0.0 - Etot = -16958.0476 EKtot = 3817.1241 EPtot = -20775.1717 - BOND = 0.0000 ANGLE = 5.0461 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3081.4792 - EELEC = -23861.6970 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.3331 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 21000 TIME(PS) = 42.000 TEMP(K) = 296.31 PRESS = 0.0 - Etot = -16953.3671 EKtot = 3821.8046 EPtot = -20775.1717 - BOND = 0.0000 ANGLE = 5.0461 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3081.4792 - EELEC = -23861.6970 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.3331 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 931.38 - SC_Etot= 4.4182 SC_EKtot= 2.7762 SC_EPtot = 1.6420 - SC_BOND= 0.8774 SC_ANGLE= 0.0400 SC_DIHED = 0.7246 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 21200 TIME(PS) = 42.400 TEMP(K) = 299.07 PRESS = 0.0 - Etot = -16914.4146 EKtot = 3856.1731 EPtot = -20770.5877 - BOND = 0.0000 ANGLE = 4.6152 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3211.9895 - EELEC = -23987.1924 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.3723 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 21200 TIME(PS) = 42.400 TEMP(K) = 299.34 PRESS = 0.0 - Etot = -16909.7427 EKtot = 3860.8451 EPtot = -20770.5877 - BOND = 0.0000 ANGLE = 4.6152 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3211.9895 - EELEC = -23987.1924 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.3723 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 313.05 - SC_Etot= 5.8354 SC_EKtot= 0.9331 SC_EPtot = 4.9023 - SC_BOND= 4.4023 SC_ANGLE= 0.1150 SC_DIHED = 0.3850 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 21400 TIME(PS) = 42.800 TEMP(K) = 294.05 PRESS = 0.0 - Etot = -16995.2229 EKtot = 3791.3880 EPtot = -20786.6109 - BOND = 0.0000 ANGLE = 3.9866 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3156.0175 - EELEC = -23946.6151 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.4894 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 21400 TIME(PS) = 42.800 TEMP(K) = 295.30 PRESS = 0.0 - Etot = -16977.8870 EKtot = 3808.7239 EPtot = -20786.6109 - BOND = 0.0000 ANGLE = 3.9866 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3156.0175 - EELEC = -23946.6151 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.4894 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 272.87 - SC_Etot= 4.1054 SC_EKtot= 0.8134 SC_EPtot = 3.2921 - SC_BOND= 1.8823 SC_ANGLE= 0.5571 SC_DIHED = 0.8527 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 21600 TIME(PS) = 43.200 TEMP(K) = 300.71 PRESS = 0.0 - Etot = -16961.5914 EKtot = 3877.2981 EPtot = -20838.8895 - BOND = 0.0000 ANGLE = 4.0015 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3255.4924 - EELEC = -24098.3834 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.0779 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 21600 TIME(PS) = 43.200 TEMP(K) = 301.14 PRESS = 0.0 - Etot = -16954.7873 EKtot = 3884.1023 EPtot = -20838.8895 - BOND = 0.0000 ANGLE = 4.0015 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3255.4924 - EELEC = -24098.3834 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.0779 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 177.80 - SC_Etot= 1.9634 SC_EKtot= 0.5300 SC_EPtot = 1.4335 - SC_BOND= 1.1730 SC_ANGLE= 0.1571 SC_DIHED = 0.1034 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 21800 TIME(PS) = 43.600 TEMP(K) = 299.65 PRESS = 0.0 - Etot = -16935.8388 EKtot = 3863.6769 EPtot = -20799.5157 - BOND = 0.0000 ANGLE = 3.8786 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3195.2625 - EELEC = -23998.6567 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 46.7997 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 21800 TIME(PS) = 43.600 TEMP(K) = 300.25 PRESS = 0.0 - Etot = -16926.9610 EKtot = 3872.5547 EPtot = -20799.5157 - BOND = 0.0000 ANGLE = 3.8786 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3195.2625 - EELEC = -23998.6567 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 46.7997 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 55.43 - SC_Etot= 1.9274 SC_EKtot= 0.1652 SC_EPtot = 1.7622 - SC_BOND= 0.0129 SC_ANGLE= 0.0391 SC_DIHED = 1.7101 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 22000 TIME(PS) = 44.000 TEMP(K) = 297.70 PRESS = 0.0 - Etot = -16983.9334 EKtot = 3838.5523 EPtot = -20822.4857 - BOND = 0.0000 ANGLE = 4.0013 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3232.2492 - EELEC = -24058.7361 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.1882 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 22000 TIME(PS) = 44.000 TEMP(K) = 299.09 PRESS = 0.0 - Etot = -16964.8361 EKtot = 3857.6496 EPtot = -20822.4857 - BOND = 0.0000 ANGLE = 4.0013 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3232.2492 - EELEC = -24058.7361 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.1882 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 197.32 - SC_Etot= 8.1847 SC_EKtot= 0.5882 SC_EPtot = 7.5965 - SC_BOND= 6.4785 SC_ANGLE= 0.8714 SC_DIHED = 0.2466 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 22200 TIME(PS) = 44.400 TEMP(K) = 293.95 PRESS = 0.0 - Etot = -17051.5769 EKtot = 3790.1965 EPtot = -20841.7734 - BOND = 0.0000 ANGLE = 4.4479 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3165.9388 - EELEC = -24012.1600 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.5424 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 22200 TIME(PS) = 44.400 TEMP(K) = 294.10 PRESS = 0.0 - Etot = -17048.4634 EKtot = 3793.3100 EPtot = -20841.7734 - BOND = 0.0000 ANGLE = 4.4479 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3165.9388 - EELEC = -24012.1600 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.5424 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 594.38 - SC_Etot= 2.8218 SC_EKtot= 1.7717 SC_EPtot = 1.0500 - SC_BOND= 0.9247 SC_ANGLE= 0.0310 SC_DIHED = 0.0943 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 22400 TIME(PS) = 44.800 TEMP(K) = 298.94 PRESS = 0.0 - Etot = -16901.1631 EKtot = 3854.4863 EPtot = -20755.6494 - BOND = 0.0000 ANGLE = 3.8620 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3221.1218 - EELEC = -23980.6332 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 36.6469 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 22400 TIME(PS) = 44.800 TEMP(K) = 299.06 PRESS = 0.0 - Etot = -16898.4399 EKtot = 3857.2095 EPtot = -20755.6494 - BOND = 0.0000 ANGLE = 3.8620 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3221.1218 - EELEC = -23980.6332 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 36.6469 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 261.82 - SC_Etot= 8.8199 SC_EKtot= 0.7804 SC_EPtot = 8.0394 - SC_BOND= 7.8766 SC_ANGLE= 0.0185 SC_DIHED = 0.1443 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 22600 TIME(PS) = 45.200 TEMP(K) = 304.77 PRESS = 0.0 - Etot = -16884.4735 EKtot = 3929.7020 EPtot = -20814.1755 - BOND = 0.0000 ANGLE = 3.9981 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3216.6529 - EELEC = -24034.8265 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.9411 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 22600 TIME(PS) = 45.200 TEMP(K) = 305.00 PRESS = 0.0 - Etot = -16880.3395 EKtot = 3933.8360 EPtot = -20814.1755 - BOND = 0.0000 ANGLE = 3.9981 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3216.6529 - EELEC = -24034.8265 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.9411 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 303.89 - SC_Etot= 7.1335 SC_EKtot= 0.9058 SC_EPtot = 6.2277 - SC_BOND= 5.9831 SC_ANGLE= 0.0313 SC_DIHED = 0.2133 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 22800 TIME(PS) = 45.600 TEMP(K) = 300.55 PRESS = 0.0 - Etot = -16863.1835 EKtot = 3875.2997 EPtot = -20738.4832 - BOND = 0.0000 ANGLE = 3.9077 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3086.6069 - EELEC = -23828.9978 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.0127 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 22800 TIME(PS) = 45.600 TEMP(K) = 301.38 PRESS = 0.0 - Etot = -16851.3400 EKtot = 3887.1432 EPtot = -20738.4832 - BOND = 0.0000 ANGLE = 3.9077 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3086.6069 - EELEC = -23828.9978 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.0127 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 886.87 - SC_Etot= 11.9103 SC_EKtot= 2.6436 SC_EPtot = 9.2667 - SC_BOND= 9.1059 SC_ANGLE= 0.0358 SC_DIHED = 0.1251 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 23000 TIME(PS) = 46.000 TEMP(K) = 304.09 PRESS = 0.0 - Etot = -16789.8462 EKtot = 3920.8426 EPtot = -20710.6888 - BOND = 0.0000 ANGLE = 5.8305 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3117.7871 - EELEC = -23834.3064 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.8879 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 23000 TIME(PS) = 46.000 TEMP(K) = 307.37 PRESS = 0.0 - Etot = -16746.2751 EKtot = 3964.4137 EPtot = -20710.6888 - BOND = 0.0000 ANGLE = 5.8305 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3117.7871 - EELEC = -23834.3064 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.8879 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 322.98 - SC_Etot= 22.1336 SC_EKtot= 0.9627 SC_EPtot = 21.1708 - SC_BOND= 17.1332 SC_ANGLE= 3.4994 SC_DIHED = 0.5383 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 23200 TIME(PS) = 46.400 TEMP(K) = 299.06 PRESS = 0.0 - Etot = -16874.0458 EKtot = 3856.0074 EPtot = -20730.0532 - BOND = 0.0000 ANGLE = 6.0205 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3137.5909 - EELEC = -23873.6647 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.8381 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 23200 TIME(PS) = 46.400 TEMP(K) = 300.39 PRESS = 0.0 - Etot = -16855.6126 EKtot = 3874.4407 EPtot = -20730.0532 - BOND = 0.0000 ANGLE = 6.0205 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3137.5909 - EELEC = -23873.6647 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.8381 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 454.48 - SC_Etot= 20.6933 SC_EKtot= 1.3547 SC_EPtot = 19.3386 - SC_BOND= 19.0322 SC_ANGLE= 0.2666 SC_DIHED = 0.0398 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 23400 TIME(PS) = 46.800 TEMP(K) = 290.72 PRESS = 0.0 - Etot = -16971.5403 EKtot = 3748.4608 EPtot = -20720.0011 - BOND = 0.0000 ANGLE = 3.7039 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3211.6887 - EELEC = -23935.3937 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.2953 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 23400 TIME(PS) = 46.800 TEMP(K) = 291.58 PRESS = 0.0 - Etot = -16959.1845 EKtot = 3760.8166 EPtot = -20720.0011 - BOND = 0.0000 ANGLE = 3.7039 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3211.6887 - EELEC = -23935.3937 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.2953 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 472.05 - SC_Etot= 15.7640 SC_EKtot= 1.4071 SC_EPtot = 14.3569 - SC_BOND= 14.1591 SC_ANGLE= 0.0044 SC_DIHED = 0.1934 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 23600 TIME(PS) = 47.200 TEMP(K) = 298.22 PRESS = 0.0 - Etot = -16947.9905 EKtot = 3845.2004 EPtot = -20793.1909 - BOND = 0.0000 ANGLE = 3.8517 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3190.0269 - EELEC = -23987.0695 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.7178 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 23600 TIME(PS) = 47.200 TEMP(K) = 298.53 PRESS = 0.0 - Etot = -16942.7474 EKtot = 3850.4435 EPtot = -20793.1909 - BOND = 0.0000 ANGLE = 3.8517 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3190.0269 - EELEC = -23987.0695 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.7178 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 443.33 - SC_Etot= 17.5237 SC_EKtot= 1.3215 SC_EPtot = 16.2022 - SC_BOND= 15.7403 SC_ANGLE= 0.1371 SC_DIHED = 0.3248 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 23800 TIME(PS) = 47.600 TEMP(K) = 293.09 PRESS = 0.0 - Etot = -16977.8734 EKtot = 3779.0541 EPtot = -20756.9274 - BOND = 0.0000 ANGLE = 4.7226 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3069.8231 - EELEC = -23831.4731 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.8025 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 23800 TIME(PS) = 47.600 TEMP(K) = 293.21 PRESS = 0.0 - Etot = -16975.1387 EKtot = 3781.7887 EPtot = -20756.9274 - BOND = 0.0000 ANGLE = 4.7226 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3069.8231 - EELEC = -23831.4731 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.8025 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 530.06 - SC_Etot= 4.2447 SC_EKtot= 1.5800 SC_EPtot = 2.6647 - SC_BOND= 2.4471 SC_ANGLE= 0.0061 SC_DIHED = 0.2115 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 24000 TIME(PS) = 48.000 TEMP(K) = 296.26 PRESS = 0.0 - Etot = -16865.1962 EKtot = 3819.8810 EPtot = -20685.0772 - BOND = 0.0000 ANGLE = 4.7714 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3111.2651 - EELEC = -23801.1137 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.8408 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 24000 TIME(PS) = 48.000 TEMP(K) = 296.46 PRESS = 0.0 - Etot = -16861.4259 EKtot = 3823.6512 EPtot = -20685.0772 - BOND = 0.0000 ANGLE = 4.7714 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3111.2651 - EELEC = -23801.1137 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.8408 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 1121.10 - SC_Etot= 3.6251 SC_EKtot= 3.3418 SC_EPtot = 0.2833 - SC_BOND= 0.1546 SC_ANGLE= 0.0000 SC_DIHED = 0.1286 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 24200 TIME(PS) = 48.400 TEMP(K) = 299.02 PRESS = 0.0 - Etot = -16922.1518 EKtot = 3855.5933 EPtot = -20777.7451 - BOND = 0.0000 ANGLE = 6.3674 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3111.5192 - EELEC = -23895.6316 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.2643 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 24200 TIME(PS) = 48.400 TEMP(K) = 299.55 PRESS = 0.0 - Etot = -16914.1582 EKtot = 3863.5869 EPtot = -20777.7451 - BOND = 0.0000 ANGLE = 6.3674 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3111.5192 - EELEC = -23895.6316 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.2643 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 326.37 - SC_Etot= 5.0325 SC_EKtot= 0.9728 SC_EPtot = 4.0597 - SC_BOND= 1.4242 SC_ANGLE= 2.3822 SC_DIHED = 0.2533 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 24400 TIME(PS) = 48.800 TEMP(K) = 297.24 PRESS = 0.0 - Etot = -16915.4859 EKtot = 3832.5569 EPtot = -20748.0429 - BOND = 0.0000 ANGLE = 6.3936 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3078.8435 - EELEC = -23833.2800 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.4475 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 24400 TIME(PS) = 48.800 TEMP(K) = 298.23 PRESS = 0.0 - Etot = -16901.5531 EKtot = 3846.4898 EPtot = -20748.0429 - BOND = 0.0000 ANGLE = 6.3936 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3078.8435 - EELEC = -23833.2800 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.4475 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 266.57 - SC_Etot= 4.0215 SC_EKtot= 0.7946 SC_EPtot = 3.2269 - SC_BOND= 0.4192 SC_ANGLE= 2.3315 SC_DIHED = 0.4762 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 24600 TIME(PS) = 49.200 TEMP(K) = 300.75 PRESS = 0.0 - Etot = -16902.0111 EKtot = 3877.8363 EPtot = -20779.8474 - BOND = 0.0000 ANGLE = 5.0837 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3174.4606 - EELEC = -23959.3917 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.5564 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 24600 TIME(PS) = 49.200 TEMP(K) = 301.82 PRESS = 0.0 - Etot = -16887.0347 EKtot = 3892.8127 EPtot = -20779.8474 - BOND = 0.0000 ANGLE = 5.0837 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3174.4606 - EELEC = -23959.3917 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.5564 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 337.83 - SC_Etot= 2.7593 SC_EKtot= 1.0070 SC_EPtot = 1.7523 - SC_BOND= 1.1947 SC_ANGLE= 0.5358 SC_DIHED = 0.0217 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 24800 TIME(PS) = 49.600 TEMP(K) = 297.20 PRESS = 0.0 - Etot = -16860.7811 EKtot = 3832.1076 EPtot = -20692.8887 - BOND = 0.0000 ANGLE = 7.8297 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3158.0915 - EELEC = -23858.8100 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.3204 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 24800 TIME(PS) = 49.600 TEMP(K) = 297.61 PRESS = 0.0 - Etot = -16854.3625 EKtot = 3838.5262 EPtot = -20692.8887 - BOND = 0.0000 ANGLE = 7.8297 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3158.0915 - EELEC = -23858.8100 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.3204 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 889.59 - SC_Etot= 3.3376 SC_EKtot= 2.6517 SC_EPtot = 0.6859 - SC_BOND= 0.0154 SC_ANGLE= 0.5955 SC_DIHED = 0.0749 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 0.00000 -wrapping first mol.: 0.00000 40.00000 0.00000 - -| TI region 1 - - - NSTEP = 25000 TIME(PS) = 50.000 TEMP(K) = 304.87 PRESS = 0.0 - Etot = -16860.1690 EKtot = 3930.9198 EPtot = -20791.0888 - BOND = 0.0000 ANGLE = 5.2067 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3147.7467 - EELEC = -23944.0422 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.6671 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 25000 TIME(PS) = 50.000 TEMP(K) = 305.50 PRESS = 0.0 - Etot = -16850.8300 EKtot = 3940.2588 EPtot = -20791.0888 - BOND = 0.0000 ANGLE = 5.2067 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3147.7467 - EELEC = -23944.0422 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.6671 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 307.63 - SC_Etot= 6.7223 SC_EKtot= 0.9170 SC_EPtot = 5.8054 - SC_BOND= 3.6302 SC_ANGLE= 2.0584 SC_DIHED = 0.1167 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 25200 TIME(PS) = 50.400 TEMP(K) = 302.42 PRESS = 0.0 - Etot = -16861.0436 EKtot = 3899.3539 EPtot = -20760.3975 - BOND = 0.0000 ANGLE = 4.8821 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3150.1554 - EELEC = -23915.4349 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.6333 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 25200 TIME(PS) = 50.400 TEMP(K) = 303.38 PRESS = 0.0 - Etot = -16847.4239 EKtot = 3912.9736 EPtot = -20760.3975 - BOND = 0.0000 ANGLE = 4.8821 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3150.1554 - EELEC = -23915.4349 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.6333 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 215.61 - SC_Etot= 2.6673 SC_EKtot= 0.6427 SC_EPtot = 2.0246 - SC_BOND= 0.5961 SC_ANGLE= 1.3087 SC_DIHED = 0.1197 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 25400 TIME(PS) = 50.800 TEMP(K) = 300.80 PRESS = 0.0 - Etot = -16910.7982 EKtot = 3878.4370 EPtot = -20789.2352 - BOND = 0.0000 ANGLE = 5.5010 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3129.8613 - EELEC = -23924.5976 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.9514 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 25400 TIME(PS) = 50.800 TEMP(K) = 301.08 PRESS = 0.0 - Etot = -16905.9886 EKtot = 3883.2466 EPtot = -20789.2352 - BOND = 0.0000 ANGLE = 5.5010 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3129.8613 - EELEC = -23924.5976 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.9514 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 367.07 - SC_Etot= 7.5251 SC_EKtot= 1.0942 SC_EPtot = 6.4309 - SC_BOND= 4.9585 SC_ANGLE= 0.6493 SC_DIHED = 0.8232 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 25600 TIME(PS) = 51.200 TEMP(K) = 292.01 PRESS = 0.0 - Etot = -16928.9731 EKtot = 3765.1264 EPtot = -20694.0995 - BOND = 0.0000 ANGLE = 5.9102 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3305.1442 - EELEC = -24005.1539 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.6668 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 25600 TIME(PS) = 51.200 TEMP(K) = 292.71 PRESS = 0.0 - Etot = -16918.7841 EKtot = 3775.3153 EPtot = -20694.0995 - BOND = 0.0000 ANGLE = 5.9102 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3305.1442 - EELEC = -24005.1539 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.6668 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 960.95 - SC_Etot= 17.6450 SC_EKtot= 2.8644 SC_EPtot = 14.7806 - SC_BOND= 12.4499 SC_ANGLE= 0.9058 SC_DIHED = 1.4250 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 25800 TIME(PS) = 51.600 TEMP(K) = 298.55 PRESS = 0.0 - Etot = -16909.3289 EKtot = 3849.4471 EPtot = -20758.7760 - BOND = 0.0000 ANGLE = 4.6114 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3010.1386 - EELEC = -23773.5261 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.7427 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 25800 TIME(PS) = 51.600 TEMP(K) = 298.71 PRESS = 0.0 - Etot = -16906.0029 EKtot = 3852.7731 EPtot = -20758.7760 - BOND = 0.0000 ANGLE = 4.6114 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3010.1386 - EELEC = -23773.5261 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.7427 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 331.14 - SC_Etot= 5.2091 SC_EKtot= 0.9870 SC_EPtot = 4.2220 - SC_BOND= 3.5153 SC_ANGLE= 0.1592 SC_DIHED = 0.5475 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 0.00000 -wrapping first mol.: 0.00000 40.00000 0.00000 - -| TI region 1 - - - NSTEP = 26000 TIME(PS) = 52.000 TEMP(K) = 298.79 PRESS = 0.0 - Etot = -16866.2476 EKtot = 3852.5218 EPtot = -20718.7693 - BOND = 0.0000 ANGLE = 7.3080 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3071.9300 - EELEC = -23798.0073 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 44.4033 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 26000 TIME(PS) = 52.000 TEMP(K) = 298.81 PRESS = 0.0 - Etot = -16864.8189 EKtot = 3853.9505 EPtot = -20718.7693 - BOND = 0.0000 ANGLE = 7.3080 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3071.9300 - EELEC = -23798.0073 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 44.4033 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 350.79 - SC_Etot= 6.3246 SC_EKtot= 1.0456 SC_EPtot = 5.2790 - SC_BOND= 3.8778 SC_ANGLE= 1.1598 SC_DIHED = 0.2414 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 26200 TIME(PS) = 52.400 TEMP(K) = 297.31 PRESS = 0.0 - Etot = -16980.5764 EKtot = 3833.4920 EPtot = -20814.0684 - BOND = 0.0000 ANGLE = 4.3892 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3052.7477 - EELEC = -23871.2053 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.4157 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 26200 TIME(PS) = 52.400 TEMP(K) = 297.36 PRESS = 0.0 - Etot = -16978.7754 EKtot = 3835.2930 EPtot = -20814.0684 - BOND = 0.0000 ANGLE = 4.3892 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3052.7477 - EELEC = -23871.2053 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.4157 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 393.15 - SC_Etot= 2.7247 SC_EKtot= 1.1719 SC_EPtot = 1.5528 - SC_BOND= 0.7185 SC_ANGLE= 0.8235 SC_DIHED = 0.0108 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 26400 TIME(PS) = 52.800 TEMP(K) = 299.71 PRESS = 0.0 - Etot = -16894.7711 EKtot = 3864.4104 EPtot = -20759.1814 - BOND = 0.0000 ANGLE = 6.0357 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3140.2183 - EELEC = -23905.4354 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.8090 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 26400 TIME(PS) = 52.800 TEMP(K) = 299.91 PRESS = 0.0 - Etot = -16890.9272 EKtot = 3868.2542 EPtot = -20759.1814 - BOND = 0.0000 ANGLE = 6.0357 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3140.2183 - EELEC = -23905.4354 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.8090 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 307.94 - SC_Etot= 2.6748 SC_EKtot= 0.9179 SC_EPtot = 1.7569 - SC_BOND= 0.3141 SC_ANGLE= 1.4101 SC_DIHED = 0.0327 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 26600 TIME(PS) = 53.200 TEMP(K) = 295.20 PRESS = 0.0 - Etot = -16953.3340 EKtot = 3806.2644 EPtot = -20759.5984 - BOND = 0.0000 ANGLE = 7.0815 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3148.8464 - EELEC = -23915.5263 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.0426 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 26600 TIME(PS) = 53.200 TEMP(K) = 296.07 PRESS = 0.0 - Etot = -16940.9689 EKtot = 3818.6296 EPtot = -20759.5984 - BOND = 0.0000 ANGLE = 7.0815 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3148.8464 - EELEC = -23915.5263 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.0426 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 470.73 - SC_Etot= 3.7127 SC_EKtot= 1.4031 SC_EPtot = 2.3096 - SC_BOND= 1.5734 SC_ANGLE= 0.1667 SC_DIHED = 0.5695 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 26800 TIME(PS) = 53.600 TEMP(K) = 299.68 PRESS = 0.0 - Etot = -16916.1568 EKtot = 3864.0360 EPtot = -20780.1927 - BOND = 0.0000 ANGLE = 6.1458 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3060.5733 - EELEC = -23846.9118 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.8790 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 26800 TIME(PS) = 53.600 TEMP(K) = 299.90 PRESS = 0.0 - Etot = -16912.1284 EKtot = 3868.0644 EPtot = -20780.1927 - BOND = 0.0000 ANGLE = 6.1458 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3060.5733 - EELEC = -23846.9118 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.8790 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 8.27 - SC_Etot= 0.8471 SC_EKtot= 0.0247 SC_EPtot = 0.8224 - SC_BOND= 0.5749 SC_ANGLE= 0.1914 SC_DIHED = 0.0562 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 27000 TIME(PS) = 54.000 TEMP(K) = 304.98 PRESS = 0.0 - Etot = -16861.3328 EKtot = 3932.3533 EPtot = -20793.6861 - BOND = 0.0000 ANGLE = 3.8479 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3221.3207 - EELEC = -24018.8547 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 44.1417 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 27000 TIME(PS) = 54.000 TEMP(K) = 305.58 PRESS = 0.0 - Etot = -16852.3481 EKtot = 3941.3380 EPtot = -20793.6861 - BOND = 0.0000 ANGLE = 3.8479 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3221.3207 - EELEC = -24018.8547 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 44.1417 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 264.92 - SC_Etot= 1.0973 SC_EKtot= 0.7897 SC_EPtot = 0.3077 - SC_BOND= 0.0001 SC_ANGLE= 0.1361 SC_DIHED = 0.1714 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 27200 TIME(PS) = 54.400 TEMP(K) = 300.47 PRESS = 0.0 - Etot = -16824.7997 EKtot = 3874.2547 EPtot = -20699.0544 - BOND = 0.0000 ANGLE = 4.4635 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3159.4279 - EELEC = -23862.9458 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.4069 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 27200 TIME(PS) = 54.400 TEMP(K) = 300.49 PRESS = 0.0 - Etot = -16823.3502 EKtot = 3875.7042 EPtot = -20699.0544 - BOND = 0.0000 ANGLE = 4.4635 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3159.4279 - EELEC = -23862.9458 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.4069 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 408.50 - SC_Etot= 6.1948 SC_EKtot= 1.2177 SC_EPtot = 4.9772 - SC_BOND= 3.0515 SC_ANGLE= 0.1224 SC_DIHED = 1.8033 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 27400 TIME(PS) = 54.800 TEMP(K) = 305.00 PRESS = 0.0 - Etot = -16915.2997 EKtot = 3932.6685 EPtot = -20847.9682 - BOND = 0.0000 ANGLE = 4.3854 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3140.0837 - EELEC = -23992.4372 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.6341 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 27400 TIME(PS) = 54.800 TEMP(K) = 305.27 PRESS = 0.0 - Etot = -16910.6832 EKtot = 3937.2850 EPtot = -20847.9682 - BOND = 0.0000 ANGLE = 4.3854 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3140.0837 - EELEC = -23992.4372 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.6341 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 190.59 - SC_Etot= 7.4943 SC_EKtot= 0.5681 SC_EPtot = 6.9262 - SC_BOND= 6.6724 SC_ANGLE= 0.0597 SC_DIHED = 0.1942 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 27600 TIME(PS) = 55.200 TEMP(K) = 298.02 PRESS = 0.0 - Etot = -16953.1916 EKtot = 3842.5851 EPtot = -20795.7767 - BOND = 0.0000 ANGLE = 4.3203 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3259.0283 - EELEC = -24059.1253 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.1129 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 27600 TIME(PS) = 55.200 TEMP(K) = 298.02 PRESS = 0.0 - Etot = -16951.9743 EKtot = 3843.8024 EPtot = -20795.7767 - BOND = 0.0000 ANGLE = 4.3203 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3259.0283 - EELEC = -24059.1253 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.1129 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 385.30 - SC_Etot= 4.2303 SC_EKtot= 1.1485 SC_EPtot = 3.0818 - SC_BOND= 2.5756 SC_ANGLE= 0.1901 SC_DIHED = 0.3162 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 27800 TIME(PS) = 55.600 TEMP(K) = 294.76 PRESS = 0.0 - Etot = -16989.0117 EKtot = 3800.5486 EPtot = -20789.5603 - BOND = 0.0000 ANGLE = 5.6890 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3191.7754 - EELEC = -23987.0247 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 45.0326 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 27800 TIME(PS) = 55.600 TEMP(K) = 295.31 PRESS = 0.0 - Etot = -16980.6584 EKtot = 3808.9019 EPtot = -20789.5603 - BOND = 0.0000 ANGLE = 5.6890 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3191.7754 - EELEC = -23987.0247 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 45.0326 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 344.60 - SC_Etot= 7.8262 SC_EKtot= 1.0272 SC_EPtot = 6.7990 - SC_BOND= 5.8832 SC_ANGLE= 0.0317 SC_DIHED = 0.8841 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 28000 TIME(PS) = 56.000 TEMP(K) = 302.64 PRESS = 0.0 - Etot = -16956.2060 EKtot = 3902.2059 EPtot = -20858.4120 - BOND = 0.0000 ANGLE = 5.8781 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3193.0400 - EELEC = -24057.3301 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 44.1214 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 28000 TIME(PS) = 56.000 TEMP(K) = 302.70 PRESS = 0.0 - Etot = -16954.2313 EKtot = 3904.1806 EPtot = -20858.4120 - BOND = 0.0000 ANGLE = 5.8781 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3193.0400 - EELEC = -24057.3301 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 44.1214 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 112.02 - SC_Etot= 0.9459 SC_EKtot= 0.3339 SC_EPtot = 0.6120 - SC_BOND= 0.0143 SC_ANGLE= 0.1886 SC_DIHED = 0.4091 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 28200 TIME(PS) = 56.400 TEMP(K) = 299.00 PRESS = 0.0 - Etot = -17001.7578 EKtot = 3855.2900 EPtot = -20857.0478 - BOND = 0.0000 ANGLE = 5.6493 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3182.0455 - EELEC = -24044.7427 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.6587 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 28200 TIME(PS) = 56.400 TEMP(K) = 299.93 PRESS = 0.0 - Etot = -16988.6259 EKtot = 3868.4219 EPtot = -20857.0478 - BOND = 0.0000 ANGLE = 5.6493 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3182.0455 - EELEC = -24044.7427 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.6587 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 124.12 - SC_Etot= 1.4204 SC_EKtot= 0.3700 SC_EPtot = 1.0505 - SC_BOND= 0.9336 SC_ANGLE= 0.0005 SC_DIHED = 0.1163 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 28400 TIME(PS) = 56.800 TEMP(K) = 302.13 PRESS = 0.0 - Etot = -16969.9814 EKtot = 3895.6328 EPtot = -20865.6142 - BOND = 0.0000 ANGLE = 6.2262 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3234.8806 - EELEC = -24106.7210 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.7158 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 28400 TIME(PS) = 56.800 TEMP(K) = 303.04 PRESS = 0.0 - Etot = -16957.1064 EKtot = 3908.5077 EPtot = -20865.6142 - BOND = 0.0000 ANGLE = 6.2262 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3234.8806 - EELEC = -24106.7210 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.7158 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 162.74 - SC_Etot= 5.1570 SC_EKtot= 0.4851 SC_EPtot = 4.6719 - SC_BOND= 3.9815 SC_ANGLE= 0.2165 SC_DIHED = 0.4739 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 28600 TIME(PS) = 57.200 TEMP(K) = 301.53 PRESS = 0.0 - Etot = -16921.7591 EKtot = 3887.8577 EPtot = -20809.6167 - BOND = 0.0000 ANGLE = 4.1321 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3007.5875 - EELEC = -23821.3363 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.3783 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 28600 TIME(PS) = 57.200 TEMP(K) = 301.73 PRESS = 0.0 - Etot = -16917.9828 EKtot = 3891.6340 EPtot = -20809.6167 - BOND = 0.0000 ANGLE = 4.1321 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3007.5875 - EELEC = -23821.3363 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.3783 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 235.96 - SC_Etot= 1.1474 SC_EKtot= 0.7033 SC_EPtot = 0.4441 - SC_BOND= 0.1765 SC_ANGLE= 0.2220 SC_DIHED = 0.0456 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 28800 TIME(PS) = 57.600 TEMP(K) = 299.38 PRESS = 0.0 - Etot = -16950.1792 EKtot = 3860.1712 EPtot = -20810.3504 - BOND = 0.0000 ANGLE = 3.8154 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3172.9126 - EELEC = -23987.0784 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 35.2181 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 28800 TIME(PS) = 57.600 TEMP(K) = 300.52 PRESS = 0.0 - Etot = -16934.2714 EKtot = 3876.0789 EPtot = -20810.3504 - BOND = 0.0000 ANGLE = 3.8154 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3172.9126 - EELEC = -23987.0784 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 35.2181 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 295.97 - SC_Etot= 0.9669 SC_EKtot= 0.8822 SC_EPtot = 0.0847 - SC_BOND= 0.0762 SC_ANGLE= 0.0081 SC_DIHED = 0.0004 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 29000 TIME(PS) = 58.000 TEMP(K) = 297.56 PRESS = 0.0 - Etot = -16905.5759 EKtot = 3836.7085 EPtot = -20742.2844 - BOND = 0.0000 ANGLE = 5.1685 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3171.8085 - EELEC = -23919.2613 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.7917 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 29000 TIME(PS) = 58.000 TEMP(K) = 298.48 PRESS = 0.0 - Etot = -16892.5521 EKtot = 3849.7323 EPtot = -20742.2844 - BOND = 0.0000 ANGLE = 5.1685 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3171.8085 - EELEC = -23919.2613 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.7917 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 166.16 - SC_Etot= 1.2669 SC_EKtot= 0.4953 SC_EPtot = 0.7717 - SC_BOND= 0.5568 SC_ANGLE= 0.0898 SC_DIHED = 0.1251 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 29200 TIME(PS) = 58.400 TEMP(K) = 302.79 PRESS = 0.0 - Etot = -16969.2182 EKtot = 3904.1488 EPtot = -20873.3670 - BOND = 0.0000 ANGLE = 4.5999 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3155.0771 - EELEC = -24033.0440 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.9264 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 29200 TIME(PS) = 58.400 TEMP(K) = 303.48 PRESS = 0.0 - Etot = -16959.1477 EKtot = 3914.2193 EPtot = -20873.3670 - BOND = 0.0000 ANGLE = 4.5999 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3155.0771 - EELEC = -24033.0440 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.9264 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 89.98 - SC_Etot= 2.0704 SC_EKtot= 0.2682 SC_EPtot = 1.8022 - SC_BOND= 1.0554 SC_ANGLE= 0.7035 SC_DIHED = 0.0433 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 29400 TIME(PS) = 58.800 TEMP(K) = 294.55 PRESS = 0.0 - Etot = -16968.6472 EKtot = 3797.9082 EPtot = -20766.5555 - BOND = 0.0000 ANGLE = 4.9258 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3089.1500 - EELEC = -23860.6313 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 44.7606 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 29400 TIME(PS) = 58.800 TEMP(K) = 294.76 PRESS = 0.0 - Etot = -16964.7535 EKtot = 3801.8020 EPtot = -20766.5555 - BOND = 0.0000 ANGLE = 4.9258 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3089.1500 - EELEC = -23860.6313 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 44.7606 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 176.17 - SC_Etot= 6.6197 SC_EKtot= 0.5251 SC_EPtot = 6.0946 - SC_BOND= 5.4072 SC_ANGLE= 0.5810 SC_DIHED = 0.1064 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 29600 TIME(PS) = 59.200 TEMP(K) = 298.65 PRESS = 0.0 - Etot = -16896.5539 EKtot = 3850.7383 EPtot = -20747.2921 - BOND = 0.0000 ANGLE = 3.8955 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3072.3644 - EELEC = -23823.5520 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.0120 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 29600 TIME(PS) = 59.200 TEMP(K) = 298.83 PRESS = 0.0 - Etot = -16892.9707 EKtot = 3854.3214 EPtot = -20747.2921 - BOND = 0.0000 ANGLE = 3.8955 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3072.3644 - EELEC = -23823.5520 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.0120 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 14.38 - SC_Etot= 2.6959 SC_EKtot= 0.0429 SC_EPtot = 2.6531 - SC_BOND= 2.5529 SC_ANGLE= 0.0873 SC_DIHED = 0.0128 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 29800 TIME(PS) = 59.600 TEMP(K) = 302.44 PRESS = 0.0 - Etot = -16869.4027 EKtot = 3899.5845 EPtot = -20768.9872 - BOND = 0.0000 ANGLE = 3.9592 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3164.7581 - EELEC = -23937.7046 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 48.9118 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 29800 TIME(PS) = 59.600 TEMP(K) = 302.56 PRESS = 0.0 - Etot = -16866.5961 EKtot = 3902.3911 EPtot = -20768.9872 - BOND = 0.0000 ANGLE = 3.9592 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3164.7581 - EELEC = -23937.7046 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 48.9118 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 44.26 - SC_Etot= 3.4010 SC_EKtot= 0.1319 SC_EPtot = 3.2691 - SC_BOND= 1.6282 SC_ANGLE= 0.1564 SC_DIHED = 1.4845 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 30000 TIME(PS) = 60.000 TEMP(K) = 303.11 PRESS = 0.0 - Etot = -16778.7202 EKtot = 3908.3183 EPtot = -20687.0385 - BOND = 0.0000 ANGLE = 4.8400 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3115.9487 - EELEC = -23807.8272 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 36.8328 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 30000 TIME(PS) = 60.000 TEMP(K) = 303.64 PRESS = 0.0 - Etot = -16770.6706 EKtot = 3916.3679 EPtot = -20687.0385 - BOND = 0.0000 ANGLE = 4.8400 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3115.9487 - EELEC = -23807.8272 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 36.8328 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 323.82 - SC_Etot= 2.2217 SC_EKtot= 0.9652 SC_EPtot = 1.2564 - SC_BOND= 0.9166 SC_ANGLE= 0.1002 SC_DIHED = 0.2396 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 30200 TIME(PS) = 60.400 TEMP(K) = 309.01 PRESS = 0.0 - Etot = -16764.5314 EKtot = 3984.4020 EPtot = -20748.9334 - BOND = 0.0000 ANGLE = 5.1406 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3109.1974 - EELEC = -23863.2714 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.8594 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 30200 TIME(PS) = 60.400 TEMP(K) = 309.42 PRESS = 0.0 - Etot = -16758.0767 EKtot = 3990.8567 EPtot = -20748.9334 - BOND = 0.0000 ANGLE = 5.1406 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3109.1974 - EELEC = -23863.2714 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.8594 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 758.35 - SC_Etot= 2.8112 SC_EKtot= 2.2605 SC_EPtot = 0.5508 - SC_BOND= 0.0516 SC_ANGLE= 0.0635 SC_DIHED = 0.4357 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 30400 TIME(PS) = 60.800 TEMP(K) = 295.50 PRESS = 0.0 - Etot = -16899.2504 EKtot = 3810.1951 EPtot = -20709.4455 - BOND = 0.0000 ANGLE = 4.7904 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3180.4733 - EELEC = -23894.7092 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.8870 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 30400 TIME(PS) = 60.800 TEMP(K) = 295.87 PRESS = 0.0 - Etot = -16893.3722 EKtot = 3816.0733 EPtot = -20709.4455 - BOND = 0.0000 ANGLE = 4.7904 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3180.4733 - EELEC = -23894.7092 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.8870 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 298.68 - SC_Etot= 1.4890 SC_EKtot= 0.8903 SC_EPtot = 0.5987 - SC_BOND= 0.1780 SC_ANGLE= 0.3328 SC_DIHED = 0.0879 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 30600 TIME(PS) = 61.200 TEMP(K) = 302.81 PRESS = 0.0 - Etot = -16897.9664 EKtot = 3904.4596 EPtot = -20802.4260 - BOND = 0.0000 ANGLE = 4.3585 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3143.3742 - EELEC = -23950.1587 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 49.4580 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 30600 TIME(PS) = 61.200 TEMP(K) = 303.74 PRESS = 0.0 - Etot = -16884.7878 EKtot = 3917.6382 EPtot = -20802.4260 - BOND = 0.0000 ANGLE = 4.3585 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3143.3742 - EELEC = -23950.1587 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 49.4580 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 289.13 - SC_Etot= 1.7488 SC_EKtot= 0.8618 SC_EPtot = 0.8870 - SC_BOND= 0.0216 SC_ANGLE= 0.3732 SC_DIHED = 0.4922 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 30800 TIME(PS) = 61.600 TEMP(K) = 299.43 PRESS = 0.0 - Etot = -16922.2817 EKtot = 3860.8712 EPtot = -20783.1529 - BOND = 0.0000 ANGLE = 5.2308 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3261.1933 - EELEC = -24049.5769 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 34.2010 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 30800 TIME(PS) = 61.600 TEMP(K) = 299.73 PRESS = 0.0 - Etot = -16917.2178 EKtot = 3865.9351 EPtot = -20783.1529 - BOND = 0.0000 ANGLE = 5.2308 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3261.1933 - EELEC = -24049.5769 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 34.2010 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 83.22 - SC_Etot= 4.3220 SC_EKtot= 0.2481 SC_EPtot = 4.0739 - SC_BOND= 3.9540 SC_ANGLE= 0.0268 SC_DIHED = 0.0931 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 31000 TIME(PS) = 62.000 TEMP(K) = 288.21 PRESS = 0.0 - Etot = -16990.4749 EKtot = 3716.1573 EPtot = -20706.6323 - BOND = 0.0000 ANGLE = 3.9698 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3169.4669 - EELEC = -23880.0690 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.2816 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 31000 TIME(PS) = 62.000 TEMP(K) = 288.89 PRESS = 0.0 - Etot = -16980.5219 EKtot = 3726.1104 EPtot = -20706.6323 - BOND = 0.0000 ANGLE = 3.9698 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3169.4669 - EELEC = -23880.0690 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.2816 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 158.68 - SC_Etot= 2.4998 SC_EKtot= 0.4730 SC_EPtot = 2.0268 - SC_BOND= 1.5119 SC_ANGLE= 0.4350 SC_DIHED = 0.0799 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 31200 TIME(PS) = 62.400 TEMP(K) = 299.80 PRESS = 0.0 - Etot = -16921.4043 EKtot = 3865.6322 EPtot = -20787.0365 - BOND = 0.0000 ANGLE = 4.2396 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3163.1852 - EELEC = -23954.4614 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 33.7518 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 31200 TIME(PS) = 62.400 TEMP(K) = 301.21 PRESS = 0.0 - Etot = -16902.1094 EKtot = 3884.9271 EPtot = -20787.0365 - BOND = 0.0000 ANGLE = 4.2396 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3163.1852 - EELEC = -23954.4614 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 33.7518 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 380.72 - SC_Etot= 3.2118 SC_EKtot= 1.1348 SC_EPtot = 2.0769 - SC_BOND= 1.8753 SC_ANGLE= 0.0516 SC_DIHED = 0.1501 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 31400 TIME(PS) = 62.800 TEMP(K) = 300.04 PRESS = 0.0 - Etot = -16914.4692 EKtot = 3868.7013 EPtot = -20783.1705 - BOND = 0.0000 ANGLE = 3.8755 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3056.8389 - EELEC = -23843.8849 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.7096 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 31400 TIME(PS) = 62.800 TEMP(K) = 300.55 PRESS = 0.0 - Etot = -16906.6863 EKtot = 3876.4842 EPtot = -20783.1705 - BOND = 0.0000 ANGLE = 3.8755 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3056.8389 - EELEC = -23843.8849 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.7096 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 128.50 - SC_Etot= 4.0366 SC_EKtot= 0.3830 SC_EPtot = 3.6536 - SC_BOND= 2.8343 SC_ANGLE= 0.4955 SC_DIHED = 0.3238 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 31600 TIME(PS) = 63.200 TEMP(K) = 300.40 PRESS = 0.0 - Etot = -16864.5790 EKtot = 3873.2649 EPtot = -20737.8440 - BOND = 0.0000 ANGLE = 5.2313 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3214.1581 - EELEC = -23957.2334 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.4346 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 31600 TIME(PS) = 63.200 TEMP(K) = 300.65 PRESS = 0.0 - Etot = -16860.1636 EKtot = 3877.6804 EPtot = -20737.8440 - BOND = 0.0000 ANGLE = 5.2313 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3214.1581 - EELEC = -23957.2334 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.4346 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 83.94 - SC_Etot= 10.3888 SC_EKtot= 0.2502 SC_EPtot = 10.1386 - SC_BOND= 9.8424 SC_ANGLE= 0.0023 SC_DIHED = 0.2939 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 31800 TIME(PS) = 63.600 TEMP(K) = 296.60 PRESS = 0.0 - Etot = -16850.4127 EKtot = 3824.2872 EPtot = -20674.7000 - BOND = 0.0000 ANGLE = 4.6837 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3090.6813 - EELEC = -23770.0650 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.7626 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 31800 TIME(PS) = 63.600 TEMP(K) = 297.70 PRESS = 0.0 - Etot = -16835.0291 EKtot = 3839.6708 EPtot = -20674.7000 - BOND = 0.0000 ANGLE = 4.6837 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3090.6813 - EELEC = -23770.0650 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.7626 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 78.99 - SC_Etot= 4.2724 SC_EKtot= 0.2355 SC_EPtot = 4.0369 - SC_BOND= 3.9421 SC_ANGLE= 0.0226 SC_DIHED = 0.0721 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 32000 TIME(PS) = 64.000 TEMP(K) = 296.44 PRESS = 0.0 - Etot = -16828.0683 EKtot = 3822.2256 EPtot = -20650.2939 - BOND = 0.0000 ANGLE = 3.7636 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3096.2057 - EELEC = -23750.2632 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.9119 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 32000 TIME(PS) = 64.000 TEMP(K) = 296.41 PRESS = 0.0 - Etot = -16827.2132 EKtot = 3823.0807 EPtot = -20650.2939 - BOND = 0.0000 ANGLE = 3.7636 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3096.2057 - EELEC = -23750.2632 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.9119 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 150.95 - SC_Etot= 1.7568 SC_EKtot= 0.4500 SC_EPtot = 1.3068 - SC_BOND= 0.3583 SC_ANGLE= 0.2729 SC_DIHED = 0.6756 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 32200 TIME(PS) = 64.400 TEMP(K) = 301.72 PRESS = 0.0 - Etot = -16841.5891 EKtot = 3890.3552 EPtot = -20731.9442 - BOND = 0.0000 ANGLE = 4.6096 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3041.1373 - EELEC = -23777.6911 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 45.2618 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 32200 TIME(PS) = 64.400 TEMP(K) = 301.69 PRESS = 0.0 - Etot = -16840.7500 EKtot = 3891.1942 EPtot = -20731.9442 - BOND = 0.0000 ANGLE = 4.6096 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3041.1373 - EELEC = -23777.6911 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 45.2618 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 231.56 - SC_Etot= 3.1365 SC_EKtot= 0.6902 SC_EPtot = 2.4463 - SC_BOND= 0.8835 SC_ANGLE= 0.1193 SC_DIHED = 1.4435 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 32400 TIME(PS) = 64.800 TEMP(K) = 302.39 PRESS = 0.0 - Etot = -16834.7992 EKtot = 3898.9577 EPtot = -20733.7569 - BOND = 0.0000 ANGLE = 3.9906 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3131.5882 - EELEC = -23869.3356 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 36.2189 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 32400 TIME(PS) = 64.800 TEMP(K) = 302.49 PRESS = 0.0 - Etot = -16832.3020 EKtot = 3901.4549 EPtot = -20733.7569 - BOND = 0.0000 ANGLE = 3.9906 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3131.5882 - EELEC = -23869.3356 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 36.2189 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 279.04 - SC_Etot= 2.7056 SC_EKtot= 0.8318 SC_EPtot = 1.8738 - SC_BOND= 1.0667 SC_ANGLE= 0.6305 SC_DIHED = 0.1766 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 32600 TIME(PS) = 65.200 TEMP(K) = 301.21 PRESS = 0.0 - Etot = -16837.6059 EKtot = 3883.7063 EPtot = -20721.3123 - BOND = 0.0000 ANGLE = 4.5699 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3191.2634 - EELEC = -23917.1456 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 35.7488 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 32600 TIME(PS) = 65.200 TEMP(K) = 302.00 PRESS = 0.0 - Etot = -16826.1765 EKtot = 3895.1358 EPtot = -20721.3123 - BOND = 0.0000 ANGLE = 4.5699 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3191.2634 - EELEC = -23917.1456 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 35.7488 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 65.52 - SC_Etot= 3.1396 SC_EKtot= 0.1953 SC_EPtot = 2.9443 - SC_BOND= 2.6804 SC_ANGLE= 0.0136 SC_DIHED = 0.2503 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 32800 TIME(PS) = 65.600 TEMP(K) = 303.21 PRESS = 0.0 - Etot = -16847.1408 EKtot = 3909.5346 EPtot = -20756.6754 - BOND = 0.0000 ANGLE = 5.0711 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3104.2562 - EELEC = -23866.0027 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.0526 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 32800 TIME(PS) = 65.600 TEMP(K) = 303.29 PRESS = 0.0 - Etot = -16844.8648 EKtot = 3911.8105 EPtot = -20756.6754 - BOND = 0.0000 ANGLE = 5.0711 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3104.2562 - EELEC = -23866.0027 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.0526 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 229.03 - SC_Etot= 7.9648 SC_EKtot= 0.6827 SC_EPtot = 7.2821 - SC_BOND= 5.2557 SC_ANGLE= 1.7053 SC_DIHED = 0.3211 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 33000 TIME(PS) = 66.000 TEMP(K) = 296.83 PRESS = 0.0 - Etot = -16981.3214 EKtot = 3827.3180 EPtot = -20808.6394 - BOND = 0.0000 ANGLE = 3.7787 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3206.4230 - EELEC = -24018.8411 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.0188 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 33000 TIME(PS) = 66.000 TEMP(K) = 298.07 PRESS = 0.0 - Etot = -16964.1249 EKtot = 3844.5145 EPtot = -20808.6394 - BOND = 0.0000 ANGLE = 3.7787 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3206.4230 - EELEC = -24018.8411 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.0188 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 396.72 - SC_Etot= 2.1113 SC_EKtot= 1.1825 SC_EPtot = 0.9287 - SC_BOND= 0.1576 SC_ANGLE= 0.0312 SC_DIHED = 0.7400 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 33200 TIME(PS) = 66.400 TEMP(K) = 297.85 PRESS = 0.0 - Etot = -16934.3685 EKtot = 3840.4502 EPtot = -20774.8187 - BOND = 0.0000 ANGLE = 4.8573 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3176.1365 - EELEC = -23955.8126 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.8903 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 33200 TIME(PS) = 66.400 TEMP(K) = 298.39 PRESS = 0.0 - Etot = -16926.1835 EKtot = 3848.6353 EPtot = -20774.8187 - BOND = 0.0000 ANGLE = 4.8573 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3176.1365 - EELEC = -23955.8126 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.8903 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 6.48 - SC_Etot= 4.4177 SC_EKtot= 0.0193 SC_EPtot = 4.3983 - SC_BOND= 3.9271 SC_ANGLE= 0.0075 SC_DIHED = 0.4637 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 33400 TIME(PS) = 66.800 TEMP(K) = 297.92 PRESS = 0.0 - Etot = -16989.8750 EKtot = 3841.2995 EPtot = -20831.1745 - BOND = 0.0000 ANGLE = 5.0621 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3086.9847 - EELEC = -23923.2213 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.5981 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 33400 TIME(PS) = 66.800 TEMP(K) = 298.55 PRESS = 0.0 - Etot = -16980.5300 EKtot = 3850.6445 EPtot = -20831.1745 - BOND = 0.0000 ANGLE = 5.0621 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3086.9847 - EELEC = -23923.2213 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.5981 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 80.66 - SC_Etot= 6.9806 SC_EKtot= 0.2404 SC_EPtot = 6.7401 - SC_BOND= 6.3945 SC_ANGLE= 0.2185 SC_DIHED = 0.1272 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 33600 TIME(PS) = 67.200 TEMP(K) = 298.75 PRESS = 0.0 - Etot = -16944.1434 EKtot = 3852.0396 EPtot = -20796.1830 - BOND = 0.0000 ANGLE = 4.8686 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3111.4775 - EELEC = -23912.5290 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.7966 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 33600 TIME(PS) = 67.200 TEMP(K) = 300.15 PRESS = 0.0 - Etot = -16924.8502 EKtot = 3871.3328 EPtot = -20796.1830 - BOND = 0.0000 ANGLE = 4.8686 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3111.4775 - EELEC = -23912.5290 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.7966 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 156.63 - SC_Etot= 4.5427 SC_EKtot= 0.4669 SC_EPtot = 4.0758 - SC_BOND= 3.6195 SC_ANGLE= 0.1414 SC_DIHED = 0.3150 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 33800 TIME(PS) = 67.600 TEMP(K) = 300.72 PRESS = 0.0 - Etot = -16943.4844 EKtot = 3877.4309 EPtot = -20820.9152 - BOND = 0.0000 ANGLE = 4.7957 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3125.1556 - EELEC = -23950.8665 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.2874 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 33800 TIME(PS) = 67.600 TEMP(K) = 300.84 PRESS = 0.0 - Etot = -16940.7530 EKtot = 3880.1623 EPtot = -20820.9152 - BOND = 0.0000 ANGLE = 4.7957 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3125.1556 - EELEC = -23950.8665 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.2874 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 170.05 - SC_Etot= 1.9800 SC_EKtot= 0.5069 SC_EPtot = 1.4731 - SC_BOND= 1.2032 SC_ANGLE= 0.2036 SC_DIHED = 0.0663 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 0.00000 40.00000 -wrapping first mol.: 0.00000 0.00000 40.00000 - -| TI region 1 - - - NSTEP = 34000 TIME(PS) = 68.000 TEMP(K) = 304.99 PRESS = 0.0 - Etot = -16911.9721 EKtot = 3932.4610 EPtot = -20844.4331 - BOND = 0.0000 ANGLE = 4.2759 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3003.5614 - EELEC = -23852.2704 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.7166 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 34000 TIME(PS) = 68.000 TEMP(K) = 305.20 PRESS = 0.0 - Etot = -16908.0072 EKtot = 3936.4259 EPtot = -20844.4331 - BOND = 0.0000 ANGLE = 4.2759 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3003.5614 - EELEC = -23852.2704 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.7166 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 151.18 - SC_Etot= 2.3102 SC_EKtot= 0.4506 SC_EPtot = 1.8596 - SC_BOND= 1.8399 SC_ANGLE= 0.0126 SC_DIHED = 0.0072 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 34200 TIME(PS) = 68.400 TEMP(K) = 300.22 PRESS = 0.0 - Etot = -16874.3175 EKtot = 3870.9866 EPtot = -20745.3042 - BOND = 0.0000 ANGLE = 5.0001 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3103.2955 - EELEC = -23853.5998 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.5135 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 34200 TIME(PS) = 68.400 TEMP(K) = 301.08 PRESS = 0.0 - Etot = -16862.0424 EKtot = 3883.2618 EPtot = -20745.3042 - BOND = 0.0000 ANGLE = 5.0001 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3103.2955 - EELEC = -23853.5998 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.5135 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 242.55 - SC_Etot= 2.6009 SC_EKtot= 0.7230 SC_EPtot = 1.8779 - SC_BOND= 1.6140 SC_ANGLE= 0.1306 SC_DIHED = 0.1334 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 34400 TIME(PS) = 68.800 TEMP(K) = 297.73 PRESS = 0.0 - Etot = -16843.8543 EKtot = 3838.9588 EPtot = -20682.8132 - BOND = 0.0000 ANGLE = 4.8698 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3013.8433 - EELEC = -23701.5263 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.8302 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 34400 TIME(PS) = 68.800 TEMP(K) = 297.77 PRESS = 0.0 - Etot = -16842.2290 EKtot = 3840.5842 EPtot = -20682.8132 - BOND = 0.0000 ANGLE = 4.8698 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3013.8433 - EELEC = -23701.5263 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.8302 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 410.07 - SC_Etot= 4.0207 SC_EKtot= 1.2223 SC_EPtot = 2.7983 - SC_BOND= 2.5580 SC_ANGLE= 0.0331 SC_DIHED = 0.2072 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 34600 TIME(PS) = 69.200 TEMP(K) = 305.86 PRESS = 0.0 - Etot = -16897.9303 EKtot = 3943.7863 EPtot = -20841.7166 - BOND = 0.0000 ANGLE = 4.0048 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3139.7470 - EELEC = -23985.4684 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.1138 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 34600 TIME(PS) = 69.200 TEMP(K) = 306.37 PRESS = 0.0 - Etot = -16890.2237 EKtot = 3951.4929 EPtot = -20841.7166 - BOND = 0.0000 ANGLE = 4.0048 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3139.7470 - EELEC = -23985.4684 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.1138 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 500.93 - SC_Etot= 6.0058 SC_EKtot= 1.4932 SC_EPtot = 4.5126 - SC_BOND= 2.9743 SC_ANGLE= 1.0527 SC_DIHED = 0.4856 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 34800 TIME(PS) = 69.600 TEMP(K) = 298.59 PRESS = 0.0 - Etot = -16910.4769 EKtot = 3850.0016 EPtot = -20760.4785 - BOND = 0.0000 ANGLE = 5.6816 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3086.5194 - EELEC = -23852.6795 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 44.1590 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 34800 TIME(PS) = 69.600 TEMP(K) = 298.90 PRESS = 0.0 - Etot = -16905.2705 EKtot = 3855.2081 EPtot = -20760.4785 - BOND = 0.0000 ANGLE = 5.6816 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3086.5194 - EELEC = -23852.6795 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 44.1590 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 79.42 - SC_Etot= 8.2989 SC_EKtot= 0.2367 SC_EPtot = 8.0622 - SC_BOND= 7.3956 SC_ANGLE= 0.0111 SC_DIHED = 0.6555 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 35000 TIME(PS) = 70.000 TEMP(K) = 295.06 PRESS = 0.0 - Etot = -16906.7308 EKtot = 3804.5021 EPtot = -20711.2329 - BOND = 0.0000 ANGLE = 4.2058 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3242.5464 - EELEC = -23957.9850 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 48.9678 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 35000 TIME(PS) = 70.000 TEMP(K) = 295.09 PRESS = 0.0 - Etot = -16905.2583 EKtot = 3805.9746 EPtot = -20711.2329 - BOND = 0.0000 ANGLE = 4.2058 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3242.5464 - EELEC = -23957.9850 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 48.9678 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 380.15 - SC_Etot= 3.8629 SC_EKtot= 1.1332 SC_EPtot = 2.7298 - SC_BOND= 2.6954 SC_ANGLE= 0.0262 SC_DIHED = 0.0082 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 35200 TIME(PS) = 70.400 TEMP(K) = 295.05 PRESS = 0.0 - Etot = -16996.2182 EKtot = 3804.3512 EPtot = -20800.5693 - BOND = 0.0000 ANGLE = 5.1939 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3119.9910 - EELEC = -23925.7542 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.2024 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 35200 TIME(PS) = 70.400 TEMP(K) = 295.18 PRESS = 0.0 - Etot = -16993.4110 EKtot = 3807.1583 EPtot = -20800.5693 - BOND = 0.0000 ANGLE = 5.1939 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3119.9910 - EELEC = -23925.7542 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.2024 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 232.70 - SC_Etot= 1.2954 SC_EKtot= 0.6936 SC_EPtot = 0.6017 - SC_BOND= 0.3171 SC_ANGLE= 0.2038 SC_DIHED = 0.0809 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 35400 TIME(PS) = 70.800 TEMP(K) = 298.35 PRESS = 0.0 - Etot = -16992.8945 EKtot = 3846.8676 EPtot = -20839.7621 - BOND = 0.0000 ANGLE = 3.6242 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3113.9380 - EELEC = -23957.3243 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.2057 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 35400 TIME(PS) = 70.800 TEMP(K) = 298.73 PRESS = 0.0 - Etot = -16986.7914 EKtot = 3852.9708 EPtot = -20839.7621 - BOND = 0.0000 ANGLE = 3.6242 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3113.9380 - EELEC = -23957.3243 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.2057 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 66.40 - SC_Etot= 6.3293 SC_EKtot= 0.1979 SC_EPtot = 6.1314 - SC_BOND= 4.6932 SC_ANGLE= 1.0032 SC_DIHED = 0.4350 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 35600 TIME(PS) = 71.200 TEMP(K) = 298.39 PRESS = 0.0 - Etot = -16919.9210 EKtot = 3847.3886 EPtot = -20767.3095 - BOND = 0.0000 ANGLE = 4.4521 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3185.4748 - EELEC = -23957.2365 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.2570 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 35600 TIME(PS) = 71.200 TEMP(K) = 298.87 PRESS = 0.0 - Etot = -16912.5083 EKtot = 3854.8012 EPtot = -20767.3095 - BOND = 0.0000 ANGLE = 4.4521 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3185.4748 - EELEC = -23957.2365 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.2570 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 151.48 - SC_Etot= 6.9656 SC_EKtot= 0.4515 SC_EPtot = 6.5141 - SC_BOND= 5.8334 SC_ANGLE= 0.6206 SC_DIHED = 0.0601 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 35800 TIME(PS) = 71.600 TEMP(K) = 298.87 PRESS = 0.0 - Etot = -16902.0009 EKtot = 3853.6308 EPtot = -20755.6317 - BOND = 0.0000 ANGLE = 6.6838 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3114.3916 - EELEC = -23876.7072 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.6174 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 35800 TIME(PS) = 71.600 TEMP(K) = 299.36 PRESS = 0.0 - Etot = -16894.5548 EKtot = 3861.0769 EPtot = -20755.6317 - BOND = 0.0000 ANGLE = 6.6838 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3114.3916 - EELEC = -23876.7072 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.6174 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 125.81 - SC_Etot= 5.6448 SC_EKtot= 0.3750 SC_EPtot = 5.2698 - SC_BOND= 4.2112 SC_ANGLE= 0.7212 SC_DIHED = 0.3373 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 36000 TIME(PS) = 72.000 TEMP(K) = 302.41 PRESS = 0.0 - Etot = -16799.2847 EKtot = 3899.2735 EPtot = -20698.5581 - BOND = 0.0000 ANGLE = 5.5469 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3155.3844 - EELEC = -23859.4894 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.3579 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 36000 TIME(PS) = 72.000 TEMP(K) = 303.05 PRESS = 0.0 - Etot = -16789.8254 EKtot = 3908.7327 EPtot = -20698.5581 - BOND = 0.0000 ANGLE = 5.5469 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3155.3844 - EELEC = -23859.4894 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.3579 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 288.22 - SC_Etot= 2.7883 SC_EKtot= 0.8591 SC_EPtot = 1.9292 - SC_BOND= 1.5689 SC_ANGLE= 0.3178 SC_DIHED = 0.0426 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 36200 TIME(PS) = 72.400 TEMP(K) = 298.05 PRESS = 0.0 - Etot = -16871.8525 EKtot = 3843.0686 EPtot = -20714.9211 - BOND = 0.0000 ANGLE = 4.5165 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3144.5006 - EELEC = -23863.9381 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.2773 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 36200 TIME(PS) = 72.400 TEMP(K) = 298.14 PRESS = 0.0 - Etot = -16869.5291 EKtot = 3845.3920 EPtot = -20714.9211 - BOND = 0.0000 ANGLE = 4.5165 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3144.5006 - EELEC = -23863.9381 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.2773 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 101.97 - SC_Etot= 16.1234 SC_EKtot= 0.3039 SC_EPtot = 15.8195 - SC_BOND= 13.9820 SC_ANGLE= 1.7990 SC_DIHED = 0.0385 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 36400 TIME(PS) = 72.800 TEMP(K) = 299.56 PRESS = 0.0 - Etot = -16845.9734 EKtot = 3862.4429 EPtot = -20708.4163 - BOND = 0.0000 ANGLE = 5.8280 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3160.1465 - EELEC = -23874.3908 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.6190 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 36400 TIME(PS) = 72.800 TEMP(K) = 300.03 PRESS = 0.0 - Etot = -16838.6402 EKtot = 3869.7760 EPtot = -20708.4163 - BOND = 0.0000 ANGLE = 5.8280 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3160.1465 - EELEC = -23874.3908 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.6190 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 346.04 - SC_Etot= 5.2490 SC_EKtot= 1.0315 SC_EPtot = 4.2175 - SC_BOND= 1.7869 SC_ANGLE= 2.4236 SC_DIHED = 0.0071 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 36600 TIME(PS) = 73.200 TEMP(K) = 301.63 PRESS = 0.0 - Etot = -16781.2656 EKtot = 3889.1715 EPtot = -20670.4371 - BOND = 0.0000 ANGLE = 4.1874 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2952.2597 - EELEC = -23626.8842 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.3490 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 36600 TIME(PS) = 73.200 TEMP(K) = 302.94 PRESS = 0.0 - Etot = -16763.1788 EKtot = 3907.2583 EPtot = -20670.4371 - BOND = 0.0000 ANGLE = 4.1874 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2952.2597 - EELEC = -23626.8842 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.3490 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 456.11 - SC_Etot= 9.1064 SC_EKtot= 1.3596 SC_EPtot = 7.7468 - SC_BOND= 7.2672 SC_ANGLE= 0.4378 SC_DIHED = 0.0418 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 36800 TIME(PS) = 73.600 TEMP(K) = 302.52 PRESS = 0.0 - Etot = -16747.7435 EKtot = 3900.6554 EPtot = -20648.3989 - BOND = 0.0000 ANGLE = 6.8488 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3087.4169 - EELEC = -23742.6646 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.5320 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 36800 TIME(PS) = 73.600 TEMP(K) = 303.24 PRESS = 0.0 - Etot = -16737.2819 EKtot = 3911.1171 EPtot = -20648.3989 - BOND = 0.0000 ANGLE = 6.8488 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3087.4169 - EELEC = -23742.6646 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.5320 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 194.66 - SC_Etot= 7.2023 SC_EKtot= 0.5802 SC_EPtot = 6.6221 - SC_BOND= 6.0452 SC_ANGLE= 0.5225 SC_DIHED = 0.0544 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 37000 TIME(PS) = 74.000 TEMP(K) = 304.28 PRESS = 0.0 - Etot = -16806.8618 EKtot = 3923.3200 EPtot = -20730.1818 - BOND = 0.0000 ANGLE = 4.9413 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3063.2079 - EELEC = -23798.3311 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.1494 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 37000 TIME(PS) = 74.000 TEMP(K) = 304.45 PRESS = 0.0 - Etot = -16803.3815 EKtot = 3926.8003 EPtot = -20730.1818 - BOND = 0.0000 ANGLE = 4.9413 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3063.2079 - EELEC = -23798.3311 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.1494 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 209.60 - SC_Etot= 6.2633 SC_EKtot= 0.6248 SC_EPtot = 5.6385 - SC_BOND= 5.2294 SC_ANGLE= 0.3851 SC_DIHED = 0.0240 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 37200 TIME(PS) = 74.400 TEMP(K) = 307.51 PRESS = 0.0 - Etot = -16773.9527 EKtot = 3964.9628 EPtot = -20738.9155 - BOND = 0.0000 ANGLE = 7.3676 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3047.3965 - EELEC = -23793.6797 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.5933 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 37200 TIME(PS) = 74.400 TEMP(K) = 307.80 PRESS = 0.0 - Etot = -16768.9854 EKtot = 3969.9302 EPtot = -20738.9155 - BOND = 0.0000 ANGLE = 7.3676 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3047.3965 - EELEC = -23793.6797 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.5933 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 29.80 - SC_Etot= 8.3389 SC_EKtot= 0.0888 SC_EPtot = 8.2500 - SC_BOND= 5.7059 SC_ANGLE= 1.2592 SC_DIHED = 1.2849 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 37400 TIME(PS) = 74.800 TEMP(K) = 305.89 PRESS = 0.0 - Etot = -16871.6908 EKtot = 3944.1319 EPtot = -20815.8227 - BOND = 0.0000 ANGLE = 4.6614 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3165.2403 - EELEC = -23985.7245 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.1799 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 37400 TIME(PS) = 74.800 TEMP(K) = 306.03 PRESS = 0.0 - Etot = -16868.6572 EKtot = 3947.1656 EPtot = -20815.8227 - BOND = 0.0000 ANGLE = 4.6614 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3165.2403 - EELEC = -23985.7245 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.1799 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 457.12 - SC_Etot= 10.6209 SC_EKtot= 1.3626 SC_EPtot = 9.2584 - SC_BOND= 9.0093 SC_ANGLE= 0.0012 SC_DIHED = 0.2479 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 37600 TIME(PS) = 75.200 TEMP(K) = 297.41 PRESS = 0.0 - Etot = -16936.6947 EKtot = 3834.7903 EPtot = -20771.4850 - BOND = 0.0000 ANGLE = 4.8394 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3182.1367 - EELEC = -23958.4611 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.6099 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 37600 TIME(PS) = 75.200 TEMP(K) = 297.57 PRESS = 0.0 - Etot = -16933.4899 EKtot = 3837.9951 EPtot = -20771.4850 - BOND = 0.0000 ANGLE = 4.8394 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3182.1367 - EELEC = -23958.4611 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.6099 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 665.80 - SC_Etot= 2.5571 SC_EKtot= 1.9846 SC_EPtot = 0.5725 - SC_BOND= 0.1640 SC_ANGLE= 0.0079 SC_DIHED = 0.4006 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 37800 TIME(PS) = 75.600 TEMP(K) = 300.30 PRESS = 0.0 - Etot = -16955.6977 EKtot = 3871.9845 EPtot = -20827.6821 - BOND = 0.0000 ANGLE = 7.0224 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3248.7854 - EELEC = -24083.4900 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.1494 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 37800 TIME(PS) = 75.600 TEMP(K) = 300.41 PRESS = 0.0 - Etot = -16953.0073 EKtot = 3874.6748 EPtot = -20827.6821 - BOND = 0.0000 ANGLE = 7.0224 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3248.7854 - EELEC = -24083.4900 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.1494 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 688.74 - SC_Etot= 7.6726 SC_EKtot= 2.0530 SC_EPtot = 5.6196 - SC_BOND= 5.1912 SC_ANGLE= 0.4073 SC_DIHED = 0.0211 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 38000 TIME(PS) = 76.000 TEMP(K) = 297.86 PRESS = 0.0 - Etot = -16966.4072 EKtot = 3840.5488 EPtot = -20806.9560 - BOND = 0.0000 ANGLE = 7.0909 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3223.3388 - EELEC = -24037.3858 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.2810 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 38000 TIME(PS) = 76.000 TEMP(K) = 298.94 PRESS = 0.0 - Etot = -16951.2659 EKtot = 3855.6901 EPtot = -20806.9560 - BOND = 0.0000 ANGLE = 7.0909 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3223.3388 - EELEC = -24037.3858 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.2810 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 146.59 - SC_Etot= 2.3138 SC_EKtot= 0.4370 SC_EPtot = 1.8769 - SC_BOND= 0.9797 SC_ANGLE= 0.8550 SC_DIHED = 0.0422 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 38200 TIME(PS) = 76.400 TEMP(K) = 299.63 PRESS = 0.0 - Etot = -16812.3610 EKtot = 3863.3697 EPtot = -20675.7306 - BOND = 0.0000 ANGLE = 3.6030 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3076.0849 - EELEC = -23755.4186 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.9201 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 38200 TIME(PS) = 76.400 TEMP(K) = 300.36 PRESS = 0.0 - Etot = -16801.7365 EKtot = 3873.9942 EPtot = -20675.7306 - BOND = 0.0000 ANGLE = 3.6030 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3076.0849 - EELEC = -23755.4186 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.9201 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 646.38 - SC_Etot= 3.4144 SC_EKtot= 1.9267 SC_EPtot = 1.4877 - SC_BOND= 1.3509 SC_ANGLE= 0.0251 SC_DIHED = 0.1116 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 38400 TIME(PS) = 76.800 TEMP(K) = 302.86 PRESS = 0.0 - Etot = -16875.5165 EKtot = 3905.0300 EPtot = -20780.5465 - BOND = 0.0000 ANGLE = 5.5422 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3214.0235 - EELEC = -24000.1123 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.8763 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 38400 TIME(PS) = 76.800 TEMP(K) = 303.04 PRESS = 0.0 - Etot = -16871.9239 EKtot = 3908.6227 EPtot = -20780.5465 - BOND = 0.0000 ANGLE = 5.5422 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3214.0235 - EELEC = -24000.1123 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.8763 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 396.64 - SC_Etot= 4.7597 SC_EKtot= 1.1823 SC_EPtot = 3.5774 - SC_BOND= 3.2474 SC_ANGLE= 0.0729 SC_DIHED = 0.2571 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 38600 TIME(PS) = 77.200 TEMP(K) = 305.87 PRESS = 0.0 - Etot = -16770.9929 EKtot = 3943.7973 EPtot = -20714.7903 - BOND = 0.0000 ANGLE = 5.0222 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3172.6984 - EELEC = -23892.5108 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 45.1497 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 38600 TIME(PS) = 77.200 TEMP(K) = 305.95 PRESS = 0.0 - Etot = -16768.7205 EKtot = 3946.0698 EPtot = -20714.7903 - BOND = 0.0000 ANGLE = 5.0222 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3172.6984 - EELEC = -23892.5108 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 45.1497 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 13.41 - SC_Etot= 3.3859 SC_EKtot= 0.0400 SC_EPtot = 3.3459 - SC_BOND= 3.1668 SC_ANGLE= 0.0617 SC_DIHED = 0.1174 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 38800 TIME(PS) = 77.600 TEMP(K) = 297.72 PRESS = 0.0 - Etot = -16719.2357 EKtot = 3838.7468 EPtot = -20557.9824 - BOND = 0.0000 ANGLE = 3.7627 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3033.0027 - EELEC = -23594.7478 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.6569 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 38800 TIME(PS) = 77.600 TEMP(K) = 298.15 PRESS = 0.0 - Etot = -16712.4189 EKtot = 3845.5636 EPtot = -20557.9824 - BOND = 0.0000 ANGLE = 3.7627 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3033.0027 - EELEC = -23594.7478 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.6569 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 847.58 - SC_Etot= 2.7489 SC_EKtot= 2.5264 SC_EPtot = 0.2225 - SC_BOND= 0.0640 SC_ANGLE= 0.0608 SC_DIHED = 0.0977 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 39000 TIME(PS) = 78.000 TEMP(K) = 300.93 PRESS = 0.0 - Etot = -16759.2422 EKtot = 3880.1627 EPtot = -20639.4049 - BOND = 0.0000 ANGLE = 4.7358 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3193.9927 - EELEC = -23838.1334 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.4489 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 39000 TIME(PS) = 78.000 TEMP(K) = 301.11 PRESS = 0.0 - Etot = -16755.7030 EKtot = 3883.7020 EPtot = -20639.4049 - BOND = 0.0000 ANGLE = 4.7358 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3193.9927 - EELEC = -23838.1334 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.4489 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 368.69 - SC_Etot= 6.7772 SC_EKtot= 1.0990 SC_EPtot = 5.6783 - SC_BOND= 3.6992 SC_ANGLE= 0.3830 SC_DIHED = 1.5961 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 39200 TIME(PS) = 78.400 TEMP(K) = 298.47 PRESS = 0.0 - Etot = -16866.5511 EKtot = 3848.3979 EPtot = -20714.9490 - BOND = 0.0000 ANGLE = 5.2405 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3101.7698 - EELEC = -23821.9593 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.4444 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 39200 TIME(PS) = 78.400 TEMP(K) = 299.20 PRESS = 0.0 - Etot = -16855.9192 EKtot = 3859.0298 EPtot = -20714.9490 - BOND = 0.0000 ANGLE = 5.2405 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3101.7698 - EELEC = -23821.9593 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.4444 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 923.20 - SC_Etot= 5.3841 SC_EKtot= 2.7519 SC_EPtot = 2.6323 - SC_BOND= 0.6267 SC_ANGLE= 1.9755 SC_DIHED = 0.0301 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 39400 TIME(PS) = 78.800 TEMP(K) = 305.78 PRESS = 0.0 - Etot = -16787.5567 EKtot = 3942.7016 EPtot = -20730.2583 - BOND = 0.0000 ANGLE = 3.9027 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3156.8049 - EELEC = -23890.9659 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 35.8726 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 39400 TIME(PS) = 78.800 TEMP(K) = 306.79 PRESS = 0.0 - Etot = -16773.2768 EKtot = 3956.9815 EPtot = -20730.2583 - BOND = 0.0000 ANGLE = 3.9027 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3156.8049 - EELEC = -23890.9659 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 35.8726 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 363.21 - SC_Etot= 1.9485 SC_EKtot= 1.0827 SC_EPtot = 0.8658 - SC_BOND= 0.0443 SC_ANGLE= 0.4371 SC_DIHED = 0.3845 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 39600 TIME(PS) = 79.200 TEMP(K) = 304.19 PRESS = 0.0 - Etot = -16793.5376 EKtot = 3922.2503 EPtot = -20715.7879 - BOND = 0.0000 ANGLE = 6.0380 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3130.1153 - EELEC = -23851.9412 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.4533 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 39600 TIME(PS) = 79.200 TEMP(K) = 304.39 PRESS = 0.0 - Etot = -16789.7964 EKtot = 3925.9915 EPtot = -20715.7879 - BOND = 0.0000 ANGLE = 6.0380 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3130.1153 - EELEC = -23851.9412 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.4533 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 366.62 - SC_Etot= 1.6684 SC_EKtot= 1.0928 SC_EPtot = 0.5755 - SC_BOND= 0.0099 SC_ANGLE= 0.0037 SC_DIHED = 0.5619 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 39800 TIME(PS) = 79.600 TEMP(K) = 306.98 PRESS = 0.0 - Etot = -16695.0120 EKtot = 3958.1427 EPtot = -20653.1547 - BOND = 0.0000 ANGLE = 5.5966 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2990.8955 - EELEC = -23649.6469 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.9525 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 39800 TIME(PS) = 79.600 TEMP(K) = 307.47 PRESS = 0.0 - Etot = -16687.5026 EKtot = 3965.6522 EPtot = -20653.1547 - BOND = 0.0000 ANGLE = 5.5966 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2990.8955 - EELEC = -23649.6469 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.9525 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 130.33 - SC_Etot= 5.8413 SC_EKtot= 0.3885 SC_EPtot = 5.4528 - SC_BOND= 3.6199 SC_ANGLE= 1.6235 SC_DIHED = 0.2095 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 40000 TIME(PS) = 80.000 TEMP(K) = 304.90 PRESS = 0.0 - Etot = -16722.5271 EKtot = 3931.4006 EPtot = -20653.9278 - BOND = 0.0000 ANGLE = 4.4488 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3081.6776 - EELEC = -23740.0541 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.7369 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 40000 TIME(PS) = 80.000 TEMP(K) = 305.09 PRESS = 0.0 - Etot = -16718.8948 EKtot = 3935.0329 EPtot = -20653.9278 - BOND = 0.0000 ANGLE = 4.4488 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3081.6776 - EELEC = -23740.0541 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.7369 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 166.87 - SC_Etot= 9.2531 SC_EKtot= 0.4974 SC_EPtot = 8.7557 - SC_BOND= 7.3810 SC_ANGLE= 1.3675 SC_DIHED = 0.0072 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 40200 TIME(PS) = 80.400 TEMP(K) = 306.84 PRESS = 0.0 - Etot = -16759.5475 EKtot = 3956.4075 EPtot = -20715.9551 - BOND = 0.0000 ANGLE = 5.3528 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3168.8748 - EELEC = -23890.1826 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.9133 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 40200 TIME(PS) = 80.400 TEMP(K) = 307.70 PRESS = 0.0 - Etot = -16747.2298 EKtot = 3968.7253 EPtot = -20715.9551 - BOND = 0.0000 ANGLE = 5.3528 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3168.8748 - EELEC = -23890.1826 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.9133 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 40.55 - SC_Etot= 20.7315 SC_EKtot= 0.1209 SC_EPtot = 20.6106 - SC_BOND= 16.2542 SC_ANGLE= 4.3322 SC_DIHED = 0.0242 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 40400 TIME(PS) = 80.800 TEMP(K) = 305.04 PRESS = 0.0 - Etot = -16717.8188 EKtot = 3933.1899 EPtot = -20651.0087 - BOND = 0.0000 ANGLE = 5.0293 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3288.3817 - EELEC = -23944.4197 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.4025 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 40400 TIME(PS) = 80.800 TEMP(K) = 309.59 PRESS = 0.0 - Etot = -16657.9138 EKtot = 3993.0949 EPtot = -20651.0087 - BOND = 0.0000 ANGLE = 5.0293 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3288.3817 - EELEC = -23944.4197 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.4025 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 210.32 - SC_Etot= 2.2191 SC_EKtot= 0.6269 SC_EPtot = 1.5922 - SC_BOND= 1.4098 SC_ANGLE= 0.1281 SC_DIHED = 0.0543 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 40600 TIME(PS) = 81.200 TEMP(K) = 304.16 PRESS = 0.0 - Etot = -16789.6554 EKtot = 3921.8243 EPtot = -20711.4797 - BOND = 0.0000 ANGLE = 4.3008 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3178.6710 - EELEC = -23894.4515 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 36.2811 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 40600 TIME(PS) = 81.200 TEMP(K) = 306.09 PRESS = 0.0 - Etot = -16763.5526 EKtot = 3947.9271 EPtot = -20711.4797 - BOND = 0.0000 ANGLE = 4.3008 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3178.6710 - EELEC = -23894.4515 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 36.2811 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 240.05 - SC_Etot= 2.2271 SC_EKtot= 0.7155 SC_EPtot = 1.5116 - SC_BOND= 1.3961 SC_ANGLE= 0.0653 SC_DIHED = 0.0502 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 40800 TIME(PS) = 81.600 TEMP(K) = 303.92 PRESS = 0.0 - Etot = -16753.9598 EKtot = 3918.6491 EPtot = -20672.6089 - BOND = 0.0000 ANGLE = 5.4929 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3198.6034 - EELEC = -23876.7051 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.1440 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 40800 TIME(PS) = 81.600 TEMP(K) = 303.99 PRESS = 0.0 - Etot = -16751.8466 EKtot = 3920.7624 EPtot = -20672.6089 - BOND = 0.0000 ANGLE = 5.4929 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3198.6034 - EELEC = -23876.7051 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.1440 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 127.07 - SC_Etot= 20.4725 SC_EKtot= 0.3788 SC_EPtot = 20.0937 - SC_BOND= 19.3764 SC_ANGLE= 0.6950 SC_DIHED = 0.0223 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 41000 TIME(PS) = 82.000 TEMP(K) = 295.70 PRESS = 0.0 - Etot = -16777.1973 EKtot = 3812.6736 EPtot = -20589.8709 - BOND = 0.0000 ANGLE = 3.8826 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3081.0049 - EELEC = -23674.7584 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.9299 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 41000 TIME(PS) = 82.000 TEMP(K) = 295.90 PRESS = 0.0 - Etot = -16773.3681 EKtot = 3816.5028 EPtot = -20589.8709 - BOND = 0.0000 ANGLE = 3.8826 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3081.0049 - EELEC = -23674.7584 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.9299 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 136.26 - SC_Etot= 8.7902 SC_EKtot= 0.4061 SC_EPtot = 8.3841 - SC_BOND= 8.3764 SC_ANGLE= 0.0002 SC_DIHED = 0.0076 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 41200 TIME(PS) = 82.400 TEMP(K) = 298.13 PRESS = 0.0 - Etot = -16864.0212 EKtot = 3844.1186 EPtot = -20708.1398 - BOND = 0.0000 ANGLE = 6.9899 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3240.8530 - EELEC = -23955.9827 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.7202 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 41200 TIME(PS) = 82.400 TEMP(K) = 300.40 PRESS = 0.0 - Etot = -16833.6478 EKtot = 3874.4920 EPtot = -20708.1398 - BOND = 0.0000 ANGLE = 6.9899 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3240.8530 - EELEC = -23955.9827 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.7202 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 167.92 - SC_Etot= 0.8132 SC_EKtot= 0.5005 SC_EPtot = 0.3127 - SC_BOND= 0.0904 SC_ANGLE= 0.0739 SC_DIHED = 0.1484 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 41400 TIME(PS) = 82.800 TEMP(K) = 300.33 PRESS = 0.0 - Etot = -16802.1619 EKtot = 3872.4158 EPtot = -20674.5777 - BOND = 0.0000 ANGLE = 7.3142 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3242.9977 - EELEC = -23924.8896 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 46.0432 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 41400 TIME(PS) = 82.800 TEMP(K) = 300.53 PRESS = 0.0 - Etot = -16798.3614 EKtot = 3876.2163 EPtot = -20674.5777 - BOND = 0.0000 ANGLE = 7.3142 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3242.9977 - EELEC = -23924.8896 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 46.0432 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 1059.14 - SC_Etot= 20.3645 SC_EKtot= 3.1571 SC_EPtot = 17.2074 - SC_BOND= 13.2174 SC_ANGLE= 2.2501 SC_DIHED = 1.7399 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 41600 TIME(PS) = 83.200 TEMP(K) = 296.18 PRESS = 0.0 - Etot = -16828.4401 EKtot = 3818.9297 EPtot = -20647.3698 - BOND = 0.0000 ANGLE = 4.8651 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3079.9361 - EELEC = -23732.1710 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.9098 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 41600 TIME(PS) = 83.200 TEMP(K) = 296.73 PRESS = 0.0 - Etot = -16820.2099 EKtot = 3827.1599 EPtot = -20647.3698 - BOND = 0.0000 ANGLE = 4.8651 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3079.9361 - EELEC = -23732.1710 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.9098 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 616.38 - SC_Etot= 7.2614 SC_EKtot= 1.8373 SC_EPtot = 5.4241 - SC_BOND= 5.1222 SC_ANGLE= 0.2476 SC_DIHED = 0.0544 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 41800 TIME(PS) = 83.600 TEMP(K) = 299.32 PRESS = 0.0 - Etot = -16817.4710 EKtot = 3859.4051 EPtot = -20676.8760 - BOND = 0.0000 ANGLE = 4.6452 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3227.1044 - EELEC = -23908.6257 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.1150 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 41800 TIME(PS) = 83.600 TEMP(K) = 299.82 PRESS = 0.0 - Etot = -16809.8288 EKtot = 3867.0473 EPtot = -20676.8760 - BOND = 0.0000 ANGLE = 4.6452 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3227.1044 - EELEC = -23908.6257 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.1150 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 345.33 - SC_Etot= 5.1334 SC_EKtot= 1.0294 SC_EPtot = 4.1040 - SC_BOND= 4.0117 SC_ANGLE= 0.0614 SC_DIHED = 0.0309 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 42000 TIME(PS) = 84.000 TEMP(K) = 306.02 PRESS = 0.0 - Etot = -16814.3816 EKtot = 3945.8059 EPtot = -20760.1876 - BOND = 0.0000 ANGLE = 6.1757 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3169.6132 - EELEC = -23935.9765 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.7569 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 42000 TIME(PS) = 84.000 TEMP(K) = 306.86 PRESS = 0.0 - Etot = -16802.3189 EKtot = 3957.8687 EPtot = -20760.1876 - BOND = 0.0000 ANGLE = 6.1757 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3169.6132 - EELEC = -23935.9765 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.7569 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 206.76 - SC_Etot= 1.4301 SC_EKtot= 0.6163 SC_EPtot = 0.8138 - SC_BOND= 0.0000 SC_ANGLE= 0.8104 SC_DIHED = 0.0034 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 42200 TIME(PS) = 84.400 TEMP(K) = 298.54 PRESS = 0.0 - Etot = -16964.1015 EKtot = 3849.3790 EPtot = -20813.4805 - BOND = 0.0000 ANGLE = 4.5793 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3175.8191 - EELEC = -23993.8789 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.2423 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 42200 TIME(PS) = 84.400 TEMP(K) = 299.87 PRESS = 0.0 - Etot = -16945.8159 EKtot = 3867.6646 EPtot = -20813.4805 - BOND = 0.0000 ANGLE = 4.5793 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3175.8191 - EELEC = -23993.8789 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.2423 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 28.01 - SC_Etot= 1.2021 SC_EKtot= 0.0835 SC_EPtot = 1.1186 - SC_BOND= 1.0479 SC_ANGLE= 0.0210 SC_DIHED = 0.0498 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 42400 TIME(PS) = 84.800 TEMP(K) = 298.50 PRESS = 0.0 - Etot = -16972.9050 EKtot = 3848.8220 EPtot = -20821.7270 - BOND = 0.0000 ANGLE = 5.7368 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3102.9718 - EELEC = -23930.4355 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.9830 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 42400 TIME(PS) = 84.800 TEMP(K) = 299.26 PRESS = 0.0 - Etot = -16961.9412 EKtot = 3859.7857 EPtot = -20821.7270 - BOND = 0.0000 ANGLE = 5.7368 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3102.9718 - EELEC = -23930.4355 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.9830 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 475.17 - SC_Etot= 10.8335 SC_EKtot= 1.4164 SC_EPtot = 9.4172 - SC_BOND= 9.3030 SC_ANGLE= 0.0809 SC_DIHED = 0.0333 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 42600 TIME(PS) = 85.200 TEMP(K) = 303.87 PRESS = 0.0 - Etot = -16921.0893 EKtot = 3918.1081 EPtot = -20839.1974 - BOND = 0.0000 ANGLE = 6.8828 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3155.2236 - EELEC = -24001.3037 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 35.6809 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 42600 TIME(PS) = 85.200 TEMP(K) = 304.54 PRESS = 0.0 - Etot = -16911.2254 EKtot = 3927.9719 EPtot = -20839.1974 - BOND = 0.0000 ANGLE = 6.8828 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3155.2236 - EELEC = -24001.3037 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 35.6809 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 246.35 - SC_Etot= 8.4168 SC_EKtot= 0.7343 SC_EPtot = 7.6825 - SC_BOND= 7.1543 SC_ANGLE= 0.0062 SC_DIHED = 0.5220 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 42800 TIME(PS) = 85.600 TEMP(K) = 300.33 PRESS = 0.0 - Etot = -16835.1732 EKtot = 3872.4797 EPtot = -20707.6529 - BOND = 0.0000 ANGLE = 5.8830 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3106.0768 - EELEC = -23819.6127 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.0410 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 42800 TIME(PS) = 85.600 TEMP(K) = 304.35 PRESS = 0.0 - Etot = -16782.1453 EKtot = 3925.5076 EPtot = -20707.6529 - BOND = 0.0000 ANGLE = 5.8830 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3106.0768 - EELEC = -23819.6127 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.0410 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 209.49 - SC_Etot= 2.5390 SC_EKtot= 0.6244 SC_EPtot = 1.9146 - SC_BOND= 1.4301 SC_ANGLE= 0.2355 SC_DIHED = 0.2490 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 43000 TIME(PS) = 86.000 TEMP(K) = 303.31 PRESS = 0.0 - Etot = -16868.9718 EKtot = 3910.8227 EPtot = -20779.7945 - BOND = 0.0000 ANGLE = 4.7036 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3145.8020 - EELEC = -23930.3001 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.8988 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 43000 TIME(PS) = 86.000 TEMP(K) = 303.67 PRESS = 0.0 - Etot = -16863.1062 EKtot = 3916.6884 EPtot = -20779.7945 - BOND = 0.0000 ANGLE = 4.7036 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3145.8020 - EELEC = -23930.3001 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.8988 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 4.09 - SC_Etot= 2.2994 SC_EKtot= 0.0122 SC_EPtot = 2.2872 - SC_BOND= 0.0804 SC_ANGLE= 0.4517 SC_DIHED = 1.7551 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 43200 TIME(PS) = 86.400 TEMP(K) = 299.06 PRESS = 0.0 - Etot = -16896.2242 EKtot = 3856.0605 EPtot = -20752.2847 - BOND = 0.0000 ANGLE = 5.5533 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3194.9648 - EELEC = -23952.8028 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.2717 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 43200 TIME(PS) = 86.400 TEMP(K) = 299.34 PRESS = 0.0 - Etot = -16891.4181 EKtot = 3860.8666 EPtot = -20752.2847 - BOND = 0.0000 ANGLE = 5.5533 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3194.9648 - EELEC = -23952.8028 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.2717 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 357.71 - SC_Etot= 2.0515 SC_EKtot= 1.0662 SC_EPtot = 0.9853 - SC_BOND= 0.9508 SC_ANGLE= 0.0158 SC_DIHED = 0.0187 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 43400 TIME(PS) = 86.800 TEMP(K) = 296.99 PRESS = 0.0 - Etot = -16958.6592 EKtot = 3829.3302 EPtot = -20787.9894 - BOND = 0.0000 ANGLE = 4.7963 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3234.9284 - EELEC = -24027.7142 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.7181 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 43400 TIME(PS) = 86.800 TEMP(K) = 297.33 PRESS = 0.0 - Etot = -16953.0136 EKtot = 3834.9757 EPtot = -20787.9894 - BOND = 0.0000 ANGLE = 4.7963 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3234.9284 - EELEC = -24027.7142 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.7181 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 375.81 - SC_Etot= 1.3957 SC_EKtot= 1.1202 SC_EPtot = 0.2755 - SC_BOND= 0.2434 SC_ANGLE= 0.0277 SC_DIHED = 0.0044 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 43600 TIME(PS) = 87.200 TEMP(K) = 299.59 PRESS = 0.0 - Etot = -17062.0750 EKtot = 3862.8668 EPtot = -20924.9418 - BOND = 0.0000 ANGLE = 5.5396 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3095.9668 - EELEC = -24026.4482 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.3209 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 43600 TIME(PS) = 87.200 TEMP(K) = 299.69 PRESS = 0.0 - Etot = -17059.5703 EKtot = 3865.3714 EPtot = -20924.9418 - BOND = 0.0000 ANGLE = 5.5396 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3095.9668 - EELEC = -24026.4482 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.3209 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 128.22 - SC_Etot= 1.0086 SC_EKtot= 0.3822 SC_EPtot = 0.6264 - SC_BOND= 0.0460 SC_ANGLE= 0.2557 SC_DIHED = 0.3247 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 43800 TIME(PS) = 87.600 TEMP(K) = 296.66 PRESS = 0.0 - Etot = -16937.3791 EKtot = 3825.1577 EPtot = -20762.5368 - BOND = 0.0000 ANGLE = 3.7529 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3202.2945 - EELEC = -23968.5842 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 44.3520 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 43800 TIME(PS) = 87.600 TEMP(K) = 296.88 PRESS = 0.0 - Etot = -16933.3916 EKtot = 3829.1452 EPtot = -20762.5368 - BOND = 0.0000 ANGLE = 3.7529 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3202.2945 - EELEC = -23968.5842 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 44.3520 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 400.04 - SC_Etot= 3.5556 SC_EKtot= 1.1924 SC_EPtot = 2.3632 - SC_BOND= 2.3501 SC_ANGLE= 0.0047 SC_DIHED = 0.0083 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 44000 TIME(PS) = 88.000 TEMP(K) = 299.87 PRESS = 0.0 - Etot = -16958.6096 EKtot = 3866.4777 EPtot = -20825.0874 - BOND = 0.0000 ANGLE = 4.2143 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3146.5654 - EELEC = -23975.8671 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.1914 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 44000 TIME(PS) = 88.000 TEMP(K) = 300.15 PRESS = 0.0 - Etot = -16953.7730 EKtot = 3871.3143 EPtot = -20825.0874 - BOND = 0.0000 ANGLE = 4.2143 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3146.5654 - EELEC = -23975.8671 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.1914 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 138.81 - SC_Etot= 0.7057 SC_EKtot= 0.4138 SC_EPtot = 0.2920 - SC_BOND= 0.2461 SC_ANGLE= 0.0355 SC_DIHED = 0.0103 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 44200 TIME(PS) = 88.400 TEMP(K) = 300.51 PRESS = 0.0 - Etot = -16906.5264 EKtot = 3874.7846 EPtot = -20781.3110 - BOND = 0.0000 ANGLE = 5.0199 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3289.1680 - EELEC = -24075.4989 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 46.3022 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 44200 TIME(PS) = 88.400 TEMP(K) = 300.79 PRESS = 0.0 - Etot = -16901.7140 EKtot = 3879.5970 EPtot = -20781.3110 - BOND = 0.0000 ANGLE = 5.0199 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3289.1680 - EELEC = -24075.4989 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 46.3022 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 256.36 - SC_Etot= 2.0494 SC_EKtot= 0.7641 SC_EPtot = 1.2852 - SC_BOND= 0.0451 SC_ANGLE= 0.0153 SC_DIHED = 1.2248 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 44400 TIME(PS) = 88.800 TEMP(K) = 292.53 PRESS = 0.0 - Etot = -16978.5012 EKtot = 3771.8924 EPtot = -20750.3936 - BOND = 0.0000 ANGLE = 4.0483 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3241.6082 - EELEC = -23996.0500 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 35.0358 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 44400 TIME(PS) = 88.800 TEMP(K) = 292.64 PRESS = 0.0 - Etot = -16976.0216 EKtot = 3774.3720 EPtot = -20750.3936 - BOND = 0.0000 ANGLE = 4.0483 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3241.6082 - EELEC = -23996.0500 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 35.0358 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 155.11 - SC_Etot= 8.2048 SC_EKtot= 0.4623 SC_EPtot = 7.7424 - SC_BOND= 5.1421 SC_ANGLE= 2.4226 SC_DIHED = 0.1777 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 44600 TIME(PS) = 89.200 TEMP(K) = 296.76 PRESS = 0.0 - Etot = -16818.5120 EKtot = 3826.4407 EPtot = -20644.9528 - BOND = 0.0000 ANGLE = 4.6331 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3157.7217 - EELEC = -23807.3075 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 36.4760 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 44600 TIME(PS) = 89.200 TEMP(K) = 297.15 PRESS = 0.0 - Etot = -16812.3248 EKtot = 3832.6280 EPtot = -20644.9528 - BOND = 0.0000 ANGLE = 4.6331 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3157.7217 - EELEC = -23807.3075 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 36.4760 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 379.81 - SC_Etot= 4.1475 SC_EKtot= 1.1321 SC_EPtot = 3.0154 - SC_BOND= 2.8522 SC_ANGLE= 0.1326 SC_DIHED = 0.0306 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 44800 TIME(PS) = 89.600 TEMP(K) = 302.10 PRESS = 0.0 - Etot = -16793.4432 EKtot = 3895.2052 EPtot = -20688.6485 - BOND = 0.0000 ANGLE = 5.4388 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3130.0173 - EELEC = -23824.1045 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.9357 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 44800 TIME(PS) = 89.600 TEMP(K) = 302.12 PRESS = 0.0 - Etot = -16791.9953 EKtot = 3896.6532 EPtot = -20688.6485 - BOND = 0.0000 ANGLE = 5.4388 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3130.0173 - EELEC = -23824.1045 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.9357 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 80.56 - SC_Etot= 0.9246 SC_EKtot= 0.2401 SC_EPtot = 0.6844 - SC_BOND= 0.2823 SC_ANGLE= 0.1163 SC_DIHED = 0.2858 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 45000 TIME(PS) = 90.000 TEMP(K) = 301.45 PRESS = 0.0 - Etot = -16788.8634 EKtot = 3886.8673 EPtot = -20675.7307 - BOND = 0.0000 ANGLE = 5.3675 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3139.0364 - EELEC = -23820.1346 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.5922 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 45000 TIME(PS) = 90.000 TEMP(K) = 301.48 PRESS = 0.0 - Etot = -16787.2342 EKtot = 3888.4965 EPtot = -20675.7307 - BOND = 0.0000 ANGLE = 5.3675 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3139.0364 - EELEC = -23820.1346 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.5922 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 235.19 - SC_Etot= 1.0402 SC_EKtot= 0.7011 SC_EPtot = 0.3392 - SC_BOND= 0.0011 SC_ANGLE= 0.0590 SC_DIHED = 0.2791 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 45200 TIME(PS) = 90.400 TEMP(K) = 301.78 PRESS = 0.0 - Etot = -16935.0347 EKtot = 3891.1793 EPtot = -20826.2140 - BOND = 0.0000 ANGLE = 4.1752 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3296.0921 - EELEC = -24126.4812 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.0294 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 45200 TIME(PS) = 90.400 TEMP(K) = 302.64 PRESS = 0.0 - Etot = -16922.8554 EKtot = 3903.3586 EPtot = -20826.2140 - BOND = 0.0000 ANGLE = 4.1752 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3296.0921 - EELEC = -24126.4812 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.0294 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 370.01 - SC_Etot= 4.9590 SC_EKtot= 1.1029 SC_EPtot = 3.8561 - SC_BOND= 3.6925 SC_ANGLE= 0.1330 SC_DIHED = 0.0306 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 45400 TIME(PS) = 90.800 TEMP(K) = 296.99 PRESS = 0.0 - Etot = -16994.0192 EKtot = 3829.3264 EPtot = -20823.3457 - BOND = 0.0000 ANGLE = 4.4968 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3045.5853 - EELEC = -23873.4277 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.8382 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 45400 TIME(PS) = 90.800 TEMP(K) = 297.28 PRESS = 0.0 - Etot = -16989.1115 EKtot = 3834.2341 EPtot = -20823.3457 - BOND = 0.0000 ANGLE = 4.4968 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3045.5853 - EELEC = -23873.4277 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.8382 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 381.14 - SC_Etot= 4.5602 SC_EKtot= 1.1361 SC_EPtot = 3.4241 - SC_BOND= 2.6066 SC_ANGLE= 0.6181 SC_DIHED = 0.1994 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 45600 TIME(PS) = 91.200 TEMP(K) = 300.49 PRESS = 0.0 - Etot = -16917.5651 EKtot = 3874.5380 EPtot = -20792.1031 - BOND = 0.0000 ANGLE = 4.5064 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3180.1261 - EELEC = -23976.7356 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.8592 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 45600 TIME(PS) = 91.200 TEMP(K) = 300.61 PRESS = 0.0 - Etot = -16914.8749 EKtot = 3877.2283 EPtot = -20792.1031 - BOND = 0.0000 ANGLE = 4.5064 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3180.1261 - EELEC = -23976.7356 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.8592 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 567.51 - SC_Etot= 11.7263 SC_EKtot= 1.6916 SC_EPtot = 10.0347 - SC_BOND= 8.3633 SC_ANGLE= 1.4011 SC_DIHED = 0.2702 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 45800 TIME(PS) = 91.600 TEMP(K) = 296.14 PRESS = 0.0 - Etot = -16899.1424 EKtot = 3818.3786 EPtot = -20717.5210 - BOND = 0.0000 ANGLE = 6.7736 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3134.6663 - EELEC = -23858.9609 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.4861 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 45800 TIME(PS) = 91.600 TEMP(K) = 297.16 PRESS = 0.0 - Etot = -16884.8540 EKtot = 3832.6671 EPtot = -20717.5210 - BOND = 0.0000 ANGLE = 6.7736 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3134.6663 - EELEC = -23858.9609 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.4861 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 57.15 - SC_Etot= 6.3636 SC_EKtot= 0.1703 SC_EPtot = 6.1932 - SC_BOND= 6.0691 SC_ANGLE= 0.1071 SC_DIHED = 0.0170 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 46000 TIME(PS) = 92.000 TEMP(K) = 301.67 PRESS = 0.0 - Etot = -16887.9636 EKtot = 3889.7027 EPtot = -20777.6663 - BOND = 0.0000 ANGLE = 4.9129 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3180.9578 - EELEC = -23963.5369 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.5961 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 46000 TIME(PS) = 92.000 TEMP(K) = 302.68 PRESS = 0.0 - Etot = -16873.7359 EKtot = 3903.9304 EPtot = -20777.6663 - BOND = 0.0000 ANGLE = 4.9129 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3180.9578 - EELEC = -23963.5369 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.5961 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 66.81 - SC_Etot= 6.7239 SC_EKtot= 0.1991 SC_EPtot = 6.5248 - SC_BOND= 6.1217 SC_ANGLE= 0.0042 SC_DIHED = 0.3989 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 46200 TIME(PS) = 92.400 TEMP(K) = 296.37 PRESS = 0.0 - Etot = -16910.2308 EKtot = 3821.4135 EPtot = -20731.6443 - BOND = 0.0000 ANGLE = 5.1367 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3119.0769 - EELEC = -23855.8578 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.1034 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 46200 TIME(PS) = 92.400 TEMP(K) = 297.06 PRESS = 0.0 - Etot = -16900.1560 EKtot = 3831.4882 EPtot = -20731.6443 - BOND = 0.0000 ANGLE = 5.1367 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3119.0769 - EELEC = -23855.8578 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.1034 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 76.41 - SC_Etot= 11.1561 SC_EKtot= 0.2278 SC_EPtot = 10.9284 - SC_BOND= 10.7359 SC_ANGLE= 0.1348 SC_DIHED = 0.0577 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 46400 TIME(PS) = 92.800 TEMP(K) = 297.79 PRESS = 0.0 - Etot = -16926.6453 EKtot = 3839.6606 EPtot = -20766.3059 - BOND = 0.0000 ANGLE = 5.0455 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3256.4539 - EELEC = -24027.8053 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.9136 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 46400 TIME(PS) = 92.800 TEMP(K) = 298.08 PRESS = 0.0 - Etot = -16921.6543 EKtot = 3844.6516 EPtot = -20766.3059 - BOND = 0.0000 ANGLE = 5.0455 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3256.4539 - EELEC = -24027.8053 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.9136 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 118.45 - SC_Etot= 2.6318 SC_EKtot= 0.3531 SC_EPtot = 2.2787 - SC_BOND= 1.9234 SC_ANGLE= 0.1053 SC_DIHED = 0.2500 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 46600 TIME(PS) = 93.200 TEMP(K) = 298.82 PRESS = 0.0 - Etot = -16860.4292 EKtot = 3852.8906 EPtot = -20713.3198 - BOND = 0.0000 ANGLE = 7.5308 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3166.3866 - EELEC = -23887.2371 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.9349 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 46600 TIME(PS) = 93.200 TEMP(K) = 300.14 PRESS = 0.0 - Etot = -16842.1764 EKtot = 3871.1434 EPtot = -20713.3198 - BOND = 0.0000 ANGLE = 7.5308 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3166.3866 - EELEC = -23887.2371 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.9349 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 49.32 - SC_Etot= 6.4743 SC_EKtot= 0.1470 SC_EPtot = 6.3273 - SC_BOND= 6.0286 SC_ANGLE= 0.0629 SC_DIHED = 0.2358 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 46800 TIME(PS) = 93.600 TEMP(K) = 297.79 PRESS = 0.0 - Etot = -16939.9946 EKtot = 3839.6567 EPtot = -20779.6513 - BOND = 0.0000 ANGLE = 6.1243 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3182.2397 - EELEC = -23968.0152 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.2503 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 46800 TIME(PS) = 93.600 TEMP(K) = 299.19 PRESS = 0.0 - Etot = -16920.7912 EKtot = 3858.8601 EPtot = -20779.6513 - BOND = 0.0000 ANGLE = 6.1243 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3182.2397 - EELEC = -23968.0152 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.2503 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 19.33 - SC_Etot= 1.4902 SC_EKtot= 0.0576 SC_EPtot = 1.4326 - SC_BOND= 0.2316 SC_ANGLE= 1.1855 SC_DIHED = 0.0154 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 47000 TIME(PS) = 94.000 TEMP(K) = 300.30 PRESS = 0.0 - Etot = -16890.7620 EKtot = 3872.0331 EPtot = -20762.7951 - BOND = 0.0000 ANGLE = 5.2419 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3146.0379 - EELEC = -23914.0750 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.6340 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 47000 TIME(PS) = 94.000 TEMP(K) = 301.44 PRESS = 0.0 - Etot = -16874.8532 EKtot = 3887.9418 EPtot = -20762.7951 - BOND = 0.0000 ANGLE = 5.2419 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3146.0379 - EELEC = -23914.0750 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.6340 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 454.71 - SC_Etot= 2.1566 SC_EKtot= 1.3554 SC_EPtot = 0.8012 - SC_BOND= 0.0113 SC_ANGLE= 0.7332 SC_DIHED = 0.0568 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 47200 TIME(PS) = 94.400 TEMP(K) = 299.72 PRESS = 0.0 - Etot = -16940.1372 EKtot = 3864.5297 EPtot = -20804.6670 - BOND = 0.0000 ANGLE = 5.5700 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3197.2576 - EELEC = -24007.4946 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.7754 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 47200 TIME(PS) = 94.400 TEMP(K) = 301.16 PRESS = 0.0 - Etot = -16920.3874 EKtot = 3884.2795 EPtot = -20804.6670 - BOND = 0.0000 ANGLE = 5.5700 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3197.2576 - EELEC = -24007.4946 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.7754 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 152.74 - SC_Etot= 1.0157 SC_EKtot= 0.4553 SC_EPtot = 0.5605 - SC_BOND= 0.1730 SC_ANGLE= 0.0050 SC_DIHED = 0.3824 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 47400 TIME(PS) = 94.800 TEMP(K) = 300.27 PRESS = 0.0 - Etot = -16889.7087 EKtot = 3871.5970 EPtot = -20761.3057 - BOND = 0.0000 ANGLE = 4.1966 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3149.7315 - EELEC = -23915.2338 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 44.1738 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 47400 TIME(PS) = 94.800 TEMP(K) = 300.23 PRESS = 0.0 - Etot = -16888.9208 EKtot = 3872.3849 EPtot = -20761.3057 - BOND = 0.0000 ANGLE = 4.1966 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3149.7315 - EELEC = -23915.2338 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 44.1738 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 111.30 - SC_Etot= 4.7246 SC_EKtot= 0.3318 SC_EPtot = 4.3928 - SC_BOND= 2.8032 SC_ANGLE= 1.5207 SC_DIHED = 0.0689 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 47600 TIME(PS) = 95.200 TEMP(K) = 306.17 PRESS = 0.0 - Etot = -16803.7085 EKtot = 3947.7841 EPtot = -20751.4927 - BOND = 0.0000 ANGLE = 3.6858 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3160.5027 - EELEC = -23915.6811 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.5064 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 47600 TIME(PS) = 95.200 TEMP(K) = 306.14 PRESS = 0.0 - Etot = -16802.9352 EKtot = 3948.5575 EPtot = -20751.4927 - BOND = 0.0000 ANGLE = 3.6858 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3160.5027 - EELEC = -23915.6811 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.5064 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 100.27 - SC_Etot= 2.3614 SC_EKtot= 0.2989 SC_EPtot = 2.0625 - SC_BOND= 1.8067 SC_ANGLE= 0.0998 SC_DIHED = 0.1560 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 47800 TIME(PS) = 95.600 TEMP(K) = 297.52 PRESS = 0.0 - Etot = -16840.6066 EKtot = 3836.1794 EPtot = -20676.7860 - BOND = 0.0000 ANGLE = 4.2057 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3047.6289 - EELEC = -23728.6206 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.7391 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 47800 TIME(PS) = 95.600 TEMP(K) = 297.76 PRESS = 0.0 - Etot = -16836.3254 EKtot = 3840.4606 EPtot = -20676.7860 - BOND = 0.0000 ANGLE = 4.2057 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3047.6289 - EELEC = -23728.6206 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.7391 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 15.01 - SC_Etot= 3.2073 SC_EKtot= 0.0447 SC_EPtot = 3.1626 - SC_BOND= 2.6268 SC_ANGLE= 0.0447 SC_DIHED = 0.4911 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 48000 TIME(PS) = 96.000 TEMP(K) = 299.94 PRESS = 0.0 - Etot = -16854.4576 EKtot = 3867.3592 EPtot = -20721.8169 - BOND = 0.0000 ANGLE = 4.4512 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3214.1183 - EELEC = -23940.3864 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.5967 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 48000 TIME(PS) = 96.000 TEMP(K) = 300.89 PRESS = 0.0 - Etot = -16841.0247 EKtot = 3880.7921 EPtot = -20721.8169 - BOND = 0.0000 ANGLE = 4.4512 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3214.1183 - EELEC = -23940.3864 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.5967 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 298.25 - SC_Etot= 1.5773 SC_EKtot= 0.8890 SC_EPtot = 0.6883 - SC_BOND= 0.3180 SC_ANGLE= 0.2575 SC_DIHED = 0.1128 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 48200 TIME(PS) = 96.400 TEMP(K) = 302.14 PRESS = 0.0 - Etot = -16819.3991 EKtot = 3895.7471 EPtot = -20715.1462 - BOND = 0.0000 ANGLE = 5.4739 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3251.3869 - EELEC = -23972.0070 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.1600 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 48200 TIME(PS) = 96.400 TEMP(K) = 302.59 PRESS = 0.0 - Etot = -16812.3686 EKtot = 3902.7776 EPtot = -20715.1462 - BOND = 0.0000 ANGLE = 5.4739 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3251.3869 - EELEC = -23972.0070 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.1600 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 648.78 - SC_Etot= 6.0751 SC_EKtot= 1.9339 SC_EPtot = 4.1412 - SC_BOND= 3.8847 SC_ANGLE= 0.1924 SC_DIHED = 0.0641 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 48400 TIME(PS) = 96.800 TEMP(K) = 301.01 PRESS = 0.0 - Etot = -16727.2469 EKtot = 3881.2265 EPtot = -20608.4734 - BOND = 0.0000 ANGLE = 4.5703 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3073.9020 - EELEC = -23686.9457 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 51.3067 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 48400 TIME(PS) = 96.800 TEMP(K) = 302.03 PRESS = 0.0 - Etot = -16712.9705 EKtot = 3895.5029 EPtot = -20608.4734 - BOND = 0.0000 ANGLE = 4.5703 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3073.9020 - EELEC = -23686.9457 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 51.3067 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 389.43 - SC_Etot= 11.8546 SC_EKtot= 1.1608 SC_EPtot = 10.6938 - SC_BOND= 10.6304 SC_ANGLE= 0.0333 SC_DIHED = 0.0302 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 48600 TIME(PS) = 97.200 TEMP(K) = 306.78 PRESS = 0.0 - Etot = -16748.4312 EKtot = 3955.6431 EPtot = -20704.0743 - BOND = 0.0000 ANGLE = 5.1591 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3219.4608 - EELEC = -23928.6942 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.4732 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 48600 TIME(PS) = 97.200 TEMP(K) = 309.15 PRESS = 0.0 - Etot = -16716.6496 EKtot = 3987.4247 EPtot = -20704.0743 - BOND = 0.0000 ANGLE = 5.1591 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3219.4608 - EELEC = -23928.6942 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.4732 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 104.19 - SC_Etot= 2.6165 SC_EKtot= 0.3106 SC_EPtot = 2.3059 - SC_BOND= 0.6214 SC_ANGLE= 0.6526 SC_DIHED = 1.0319 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 48800 TIME(PS) = 97.600 TEMP(K) = 301.31 PRESS = 0.0 - Etot = -16863.3664 EKtot = 3885.1115 EPtot = -20748.4780 - BOND = 0.0000 ANGLE = 5.2904 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3116.5643 - EELEC = -23870.3326 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.1549 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 48800 TIME(PS) = 97.600 TEMP(K) = 303.00 PRESS = 0.0 - Etot = -16840.3781 EKtot = 3908.0999 EPtot = -20748.4780 - BOND = 0.0000 ANGLE = 5.2904 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3116.5643 - EELEC = -23870.3326 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.1549 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 324.05 - SC_Etot= 3.7979 SC_EKtot= 0.9659 SC_EPtot = 2.8320 - SC_BOND= 1.4777 SC_ANGLE= 0.1099 SC_DIHED = 1.2444 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 49000 TIME(PS) = 98.000 TEMP(K) = 299.03 PRESS = 0.0 - Etot = -16847.0799 EKtot = 3855.6604 EPtot = -20702.7404 - BOND = 0.0000 ANGLE = 4.0896 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3121.5969 - EELEC = -23828.4268 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.3785 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 49000 TIME(PS) = 98.000 TEMP(K) = 299.57 PRESS = 0.0 - Etot = -16838.9243 EKtot = 3863.8161 EPtot = -20702.7404 - BOND = 0.0000 ANGLE = 4.0896 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3121.5969 - EELEC = -23828.4268 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.3785 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 738.06 - SC_Etot= 2.8972 SC_EKtot= 2.2000 SC_EPtot = 0.6972 - SC_BOND= 0.6318 SC_ANGLE= 0.0057 SC_DIHED = 0.0597 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 49200 TIME(PS) = 98.400 TEMP(K) = 298.64 PRESS = 0.0 - Etot = -16856.4073 EKtot = 3850.6142 EPtot = -20707.0215 - BOND = 0.0000 ANGLE = 4.7320 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3044.4551 - EELEC = -23756.2085 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.8242 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 49200 TIME(PS) = 98.400 TEMP(K) = 299.25 PRESS = 0.0 - Etot = -16847.3337 EKtot = 3859.6878 EPtot = -20707.0215 - BOND = 0.0000 ANGLE = 4.7320 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3044.4551 - EELEC = -23756.2085 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.8242 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 358.96 - SC_Etot= 3.8284 SC_EKtot= 1.0700 SC_EPtot = 2.7584 - SC_BOND= 2.3223 SC_ANGLE= 0.1232 SC_DIHED = 0.3129 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 49400 TIME(PS) = 98.800 TEMP(K) = 295.92 PRESS = 0.0 - Etot = -16903.2779 EKtot = 3815.6113 EPtot = -20718.8891 - BOND = 0.0000 ANGLE = 3.9968 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3190.3311 - EELEC = -23913.2171 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.2921 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 49400 TIME(PS) = 98.800 TEMP(K) = 295.91 PRESS = 0.0 - Etot = -16902.2366 EKtot = 3816.6525 EPtot = -20718.8891 - BOND = 0.0000 ANGLE = 3.9968 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3190.3311 - EELEC = -23913.2171 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.2921 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 216.88 - SC_Etot= 3.0749 SC_EKtot= 0.6465 SC_EPtot = 2.4284 - SC_BOND= 2.1664 SC_ANGLE= 0.2536 SC_DIHED = 0.0085 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 49600 TIME(PS) = 99.200 TEMP(K) = 300.38 PRESS = 0.0 - Etot = -16877.5043 EKtot = 3873.0830 EPtot = -20750.5873 - BOND = 0.0000 ANGLE = 4.0992 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3145.5104 - EELEC = -23900.1970 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.0160 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 49600 TIME(PS) = 99.200 TEMP(K) = 300.94 PRESS = 0.0 - Etot = -16869.0843 EKtot = 3881.5030 EPtot = -20750.5873 - BOND = 0.0000 ANGLE = 4.0992 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3145.5104 - EELEC = -23900.1970 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.0160 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 92.87 - SC_Etot= 1.1658 SC_EKtot= 0.2768 SC_EPtot = 0.8890 - SC_BOND= 0.7509 SC_ANGLE= 0.0232 SC_DIHED = 0.1150 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 49800 TIME(PS) = 99.600 TEMP(K) = 292.13 PRESS = 0.0 - Etot = -17010.7168 EKtot = 3766.6775 EPtot = -20777.3943 - BOND = 0.0000 ANGLE = 5.0341 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3140.3139 - EELEC = -23922.7422 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 50.0074 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 49800 TIME(PS) = 99.600 TEMP(K) = 292.17 PRESS = 0.0 - Etot = -17009.0130 EKtot = 3768.3813 EPtot = -20777.3943 - BOND = 0.0000 ANGLE = 5.0341 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3140.3139 - EELEC = -23922.7422 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 50.0074 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 96.56 - SC_Etot= 1.5223 SC_EKtot= 0.2878 SC_EPtot = 1.2344 - SC_BOND= 0.4979 SC_ANGLE= 0.0228 SC_DIHED = 0.7138 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 50000 TIME(PS) = 100.000 TEMP(K) = 297.40 PRESS = 0.0 - Etot = -16991.3023 EKtot = 3834.7082 EPtot = -20826.0105 - BOND = 0.0000 ANGLE = 5.3674 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3245.7381 - EELEC = -24077.1160 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.8774 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 50000 TIME(PS) = 100.000 TEMP(K) = 298.44 PRESS = 0.0 - Etot = -16976.7728 EKtot = 3849.2377 EPtot = -20826.0105 - BOND = 0.0000 ANGLE = 5.3674 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3245.7381 - EELEC = -24077.1160 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.8774 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 12.81 - SC_Etot= 6.7622 SC_EKtot= 0.0382 SC_EPtot = 6.7240 - SC_BOND= 5.8806 SC_ANGLE= 0.2487 SC_DIHED = 0.5947 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 50200 TIME(PS) = 100.400 TEMP(K) = 292.67 PRESS = 0.0 - Etot = -16995.5705 EKtot = 3773.7130 EPtot = -20769.2835 - BOND = 0.0000 ANGLE = 5.8006 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3252.5894 - EELEC = -24027.6735 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.2273 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 50200 TIME(PS) = 100.400 TEMP(K) = 293.08 PRESS = 0.0 - Etot = -16989.2080 EKtot = 3780.0755 EPtot = -20769.2835 - BOND = 0.0000 ANGLE = 5.8006 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3252.5894 - EELEC = -24027.6735 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.2273 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 312.61 - SC_Etot= 4.0892 SC_EKtot= 0.9318 SC_EPtot = 3.1574 - SC_BOND= 1.7049 SC_ANGLE= 1.2636 SC_DIHED = 0.1890 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 50400 TIME(PS) = 100.800 TEMP(K) = 302.75 PRESS = 0.0 - Etot = -16907.6669 EKtot = 3903.5843 EPtot = -20811.2512 - BOND = 0.0000 ANGLE = 7.0756 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3199.1187 - EELEC = -24017.4455 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.5680 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 50400 TIME(PS) = 100.800 TEMP(K) = 302.73 PRESS = 0.0 - Etot = -16906.6367 EKtot = 3904.6145 EPtot = -20811.2512 - BOND = 0.0000 ANGLE = 7.0756 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3199.1187 - EELEC = -24017.4455 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.5680 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 28.60 - SC_Etot= 3.1556 SC_EKtot= 0.0853 SC_EPtot = 3.0703 - SC_BOND= 1.9204 SC_ANGLE= 0.0375 SC_DIHED = 1.1124 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 50600 TIME(PS) = 101.200 TEMP(K) = 299.32 PRESS = 0.0 - Etot = -16876.3231 EKtot = 3859.3474 EPtot = -20735.6704 - BOND = 0.0000 ANGLE = 6.3984 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3104.2426 - EELEC = -23846.3114 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.7129 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 50600 TIME(PS) = 101.200 TEMP(K) = 299.40 PRESS = 0.0 - Etot = -16874.1038 EKtot = 3861.5666 EPtot = -20735.6704 - BOND = 0.0000 ANGLE = 6.3984 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3104.2426 - EELEC = -23846.3114 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.7129 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 303.00 - SC_Etot= 4.3371 SC_EKtot= 0.9032 SC_EPtot = 3.4339 - SC_BOND= 1.7033 SC_ANGLE= 1.2191 SC_DIHED = 0.5116 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 50800 TIME(PS) = 101.600 TEMP(K) = 297.49 PRESS = 0.0 - Etot = -16917.5276 EKtot = 3835.7624 EPtot = -20753.2900 - BOND = 0.0000 ANGLE = 4.4633 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3078.9170 - EELEC = -23836.6702 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.7414 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 50800 TIME(PS) = 101.600 TEMP(K) = 300.19 PRESS = 0.0 - Etot = -16881.4676 EKtot = 3871.8224 EPtot = -20753.2900 - BOND = 0.0000 ANGLE = 4.4633 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3078.9170 - EELEC = -23836.6702 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.7414 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 736.15 - SC_Etot= 4.0017 SC_EKtot= 2.1943 SC_EPtot = 1.8074 - SC_BOND= 0.0073 SC_ANGLE= 1.6985 SC_DIHED = 0.1016 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 51000 TIME(PS) = 102.000 TEMP(K) = 298.11 PRESS = 0.0 - Etot = -16924.1743 EKtot = 3843.8180 EPtot = -20767.9923 - BOND = 0.0000 ANGLE = 4.2455 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3131.8588 - EELEC = -23904.0966 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.3782 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 51000 TIME(PS) = 102.000 TEMP(K) = 298.60 PRESS = 0.0 - Etot = -16916.6622 EKtot = 3851.3302 EPtot = -20767.9923 - BOND = 0.0000 ANGLE = 4.2455 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3131.8588 - EELEC = -23904.0966 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.3782 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 332.18 - SC_Etot= 2.1313 SC_EKtot= 0.9902 SC_EPtot = 1.1411 - SC_BOND= 0.2615 SC_ANGLE= 0.0752 SC_DIHED = 0.8044 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 51200 TIME(PS) = 102.400 TEMP(K) = 296.86 PRESS = 0.0 - Etot = -17031.6708 EKtot = 3827.6830 EPtot = -20859.3538 - BOND = 0.0000 ANGLE = 5.2829 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3157.8367 - EELEC = -24022.4735 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 44.4691 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 51200 TIME(PS) = 102.400 TEMP(K) = 297.44 PRESS = 0.0 - Etot = -17023.0497 EKtot = 3836.3041 EPtot = -20859.3538 - BOND = 0.0000 ANGLE = 5.2829 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3157.8367 - EELEC = -24022.4735 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 44.4691 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 585.65 - SC_Etot= 5.3845 SC_EKtot= 1.7457 SC_EPtot = 3.6388 - SC_BOND= 2.7578 SC_ANGLE= 0.6409 SC_DIHED = 0.2401 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 51400 TIME(PS) = 102.800 TEMP(K) = 293.97 PRESS = 0.0 - Etot = -17034.0645 EKtot = 3790.4517 EPtot = -20824.5162 - BOND = 0.0000 ANGLE = 4.2008 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3137.8409 - EELEC = -23966.5580 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.8433 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 51400 TIME(PS) = 102.800 TEMP(K) = 294.15 PRESS = 0.0 - Etot = -17030.6577 EKtot = 3793.8585 EPtot = -20824.5162 - BOND = 0.0000 ANGLE = 4.2008 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3137.8409 - EELEC = -23966.5580 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.8433 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 659.43 - SC_Etot= 8.2911 SC_EKtot= 1.9656 SC_EPtot = 6.3255 - SC_BOND= 4.3428 SC_ANGLE= 0.2956 SC_DIHED = 1.6871 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 51600 TIME(PS) = 103.200 TEMP(K) = 298.55 PRESS = 0.0 - Etot = -17063.9776 EKtot = 3849.4652 EPtot = -20913.4428 - BOND = 0.0000 ANGLE = 6.0387 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3218.8719 - EELEC = -24138.3534 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.9706 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 51600 TIME(PS) = 103.200 TEMP(K) = 299.84 PRESS = 0.0 - Etot = -17046.1545 EKtot = 3867.2883 EPtot = -20913.4428 - BOND = 0.0000 ANGLE = 6.0387 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3218.8719 - EELEC = -24138.3534 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.9706 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 235.04 - SC_Etot= 23.5384 SC_EKtot= 0.7006 SC_EPtot = 22.8378 - SC_BOND= 20.9333 SC_ANGLE= 1.6042 SC_DIHED = 0.3003 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 51800 TIME(PS) = 103.600 TEMP(K) = 299.10 PRESS = 0.0 - Etot = -16981.3782 EKtot = 3856.5137 EPtot = -20837.8919 - BOND = 0.0000 ANGLE = 4.9601 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3184.2357 - EELEC = -24027.0877 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.5222 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 51800 TIME(PS) = 103.600 TEMP(K) = 300.38 PRESS = 0.0 - Etot = -16963.6734 EKtot = 3874.2185 EPtot = -20837.8919 - BOND = 0.0000 ANGLE = 4.9601 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3184.2357 - EELEC = -24027.0877 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.5222 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 86.55 - SC_Etot= 4.6775 SC_EKtot= 0.2580 SC_EPtot = 4.4195 - SC_BOND= 3.4622 SC_ANGLE= 0.0286 SC_DIHED = 0.9287 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 52000 TIME(PS) = 104.000 TEMP(K) = 298.53 PRESS = 0.0 - Etot = -16916.6467 EKtot = 3849.2123 EPtot = -20765.8590 - BOND = 0.0000 ANGLE = 5.9893 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3137.5143 - EELEC = -23909.3626 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 36.2538 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 52000 TIME(PS) = 104.000 TEMP(K) = 302.80 PRESS = 0.0 - Etot = -16860.3312 EKtot = 3905.5278 EPtot = -20765.8590 - BOND = 0.0000 ANGLE = 5.9893 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3137.5143 - EELEC = -23909.3626 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 36.2538 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 153.51 - SC_Etot= 16.3238 SC_EKtot= 0.4576 SC_EPtot = 15.8662 - SC_BOND= 14.5973 SC_ANGLE= 0.1261 SC_DIHED = 1.1428 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 52200 TIME(PS) = 104.400 TEMP(K) = 295.24 PRESS = 0.0 - Etot = -16855.5576 EKtot = 3806.8151 EPtot = -20662.3728 - BOND = 0.0000 ANGLE = 4.7186 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3146.0170 - EELEC = -23813.1084 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 50.6143 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 52200 TIME(PS) = 104.400 TEMP(K) = 295.89 PRESS = 0.0 - Etot = -16846.0651 EKtot = 3816.3076 EPtot = -20662.3728 - BOND = 0.0000 ANGLE = 4.7186 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3146.0170 - EELEC = -23813.1084 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 50.6143 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 1034.47 - SC_Etot= 4.6847 SC_EKtot= 3.0835 SC_EPtot = 1.6012 - SC_BOND= 0.0206 SC_ANGLE= 0.0001 SC_DIHED = 1.5806 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 52400 TIME(PS) = 104.800 TEMP(K) = 297.62 PRESS = 0.0 - Etot = -16913.0140 EKtot = 3837.4302 EPtot = -20750.4442 - BOND = 0.0000 ANGLE = 5.3107 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3129.9559 - EELEC = -23885.7108 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.9294 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 52400 TIME(PS) = 104.800 TEMP(K) = 298.25 PRESS = 0.0 - Etot = -16903.6395 EKtot = 3846.8047 EPtot = -20750.4442 - BOND = 0.0000 ANGLE = 5.3107 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3129.9559 - EELEC = -23885.7108 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.9294 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 228.15 - SC_Etot= 1.8254 SC_EKtot= 0.6801 SC_EPtot = 1.1454 - SC_BOND= 0.3531 SC_ANGLE= 0.1575 SC_DIHED = 0.6347 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 52600 TIME(PS) = 105.200 TEMP(K) = 295.08 PRESS = 0.0 - Etot = -16929.9818 EKtot = 3804.7857 EPtot = -20734.7675 - BOND = 0.0000 ANGLE = 6.4462 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3114.5363 - EELEC = -23855.7500 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 36.3121 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 52600 TIME(PS) = 105.200 TEMP(K) = 295.21 PRESS = 0.0 - Etot = -16927.2457 EKtot = 3807.5219 EPtot = -20734.7675 - BOND = 0.0000 ANGLE = 6.4462 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3114.5363 - EELEC = -23855.7500 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 36.3121 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 37.14 - SC_Etot= 1.2536 SC_EKtot= 0.1107 SC_EPtot = 1.1429 - SC_BOND= 0.7413 SC_ANGLE= 0.2463 SC_DIHED = 0.1553 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 52800 TIME(PS) = 105.600 TEMP(K) = 295.63 PRESS = 0.0 - Etot = -16961.2928 EKtot = 3811.7824 EPtot = -20773.0752 - BOND = 0.0000 ANGLE = 4.2289 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3175.5907 - EELEC = -23952.8948 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.3129 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 52800 TIME(PS) = 105.600 TEMP(K) = 296.16 PRESS = 0.0 - Etot = -16953.2166 EKtot = 3819.8585 EPtot = -20773.0752 - BOND = 0.0000 ANGLE = 4.2289 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3175.5907 - EELEC = -23952.8948 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.3129 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 772.02 - SC_Etot= 3.5623 SC_EKtot= 2.3012 SC_EPtot = 1.2611 - SC_BOND= 0.7788 SC_ANGLE= 0.0104 SC_DIHED = 0.4719 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 53000 TIME(PS) = 106.000 TEMP(K) = 296.69 PRESS = 0.0 - Etot = -16940.3085 EKtot = 3825.5039 EPtot = -20765.8124 - BOND = 0.0000 ANGLE = 4.3478 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3153.1705 - EELEC = -23923.3308 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.5083 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 53000 TIME(PS) = 106.000 TEMP(K) = 296.63 PRESS = 0.0 - Etot = -16939.9335 EKtot = 3825.8789 EPtot = -20765.8124 - BOND = 0.0000 ANGLE = 4.3478 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3153.1705 - EELEC = -23923.3308 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.5083 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 76.22 - SC_Etot= 3.9642 SC_EKtot= 0.2272 SC_EPtot = 3.7370 - SC_BOND= 3.7318 SC_ANGLE= 0.0002 SC_DIHED = 0.0050 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 53200 TIME(PS) = 106.400 TEMP(K) = 294.04 PRESS = 0.0 - Etot = -16860.9527 EKtot = 3791.2890 EPtot = -20652.2417 - BOND = 0.0000 ANGLE = 5.5396 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3154.9771 - EELEC = -23812.7584 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.3782 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 53200 TIME(PS) = 106.400 TEMP(K) = 294.20 PRESS = 0.0 - Etot = -16857.7243 EKtot = 3794.5175 EPtot = -20652.2417 - BOND = 0.0000 ANGLE = 5.5396 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3154.9771 - EELEC = -23812.7584 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.3782 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 115.53 - SC_Etot= 1.0012 SC_EKtot= 0.3444 SC_EPtot = 0.6568 - SC_BOND= 0.6038 SC_ANGLE= 0.0004 SC_DIHED = 0.0526 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 53400 TIME(PS) = 106.800 TEMP(K) = 298.71 PRESS = 0.0 - Etot = -16816.1945 EKtot = 3851.5100 EPtot = -20667.7046 - BOND = 0.0000 ANGLE = 4.4400 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3241.3964 - EELEC = -23913.5410 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.6366 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 53400 TIME(PS) = 106.800 TEMP(K) = 299.88 PRESS = 0.0 - Etot = -16799.8384 EKtot = 3867.8661 EPtot = -20667.7046 - BOND = 0.0000 ANGLE = 4.4400 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3241.3964 - EELEC = -23913.5410 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.6366 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 373.53 - SC_Etot= 1.8577 SC_EKtot= 1.1134 SC_EPtot = 0.7442 - SC_BOND= 0.5991 SC_ANGLE= 0.1050 SC_DIHED = 0.0401 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 53600 TIME(PS) = 107.200 TEMP(K) = 296.68 PRESS = 0.0 - Etot = -16842.8645 EKtot = 3825.3212 EPtot = -20668.1856 - BOND = 0.0000 ANGLE = 5.0130 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3133.8525 - EELEC = -23807.0511 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.5518 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 53600 TIME(PS) = 107.200 TEMP(K) = 297.27 PRESS = 0.0 - Etot = -16834.0696 EKtot = 3834.1160 EPtot = -20668.1856 - BOND = 0.0000 ANGLE = 5.0130 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3133.8525 - EELEC = -23807.0511 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.5518 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 329.47 - SC_Etot= 3.7604 SC_EKtot= 0.9821 SC_EPtot = 2.7783 - SC_BOND= 2.5455 SC_ANGLE= 0.0777 SC_DIHED = 0.1551 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 53800 TIME(PS) = 107.600 TEMP(K) = 302.33 PRESS = 0.0 - Etot = -16860.2562 EKtot = 3898.2546 EPtot = -20758.5108 - BOND = 0.0000 ANGLE = 4.9479 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3101.4777 - EELEC = -23864.9364 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.9737 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 53800 TIME(PS) = 107.600 TEMP(K) = 302.92 PRESS = 0.0 - Etot = -16851.4779 EKtot = 3907.0330 EPtot = -20758.5108 - BOND = 0.0000 ANGLE = 4.9479 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3101.4777 - EELEC = -23864.9364 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.9737 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 403.88 - SC_Etot= 4.7124 SC_EKtot= 1.2039 SC_EPtot = 3.5085 - SC_BOND= 3.0975 SC_ANGLE= 0.1822 SC_DIHED = 0.2288 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 54000 TIME(PS) = 108.000 TEMP(K) = 297.83 PRESS = 0.0 - Etot = -16925.7829 EKtot = 3840.1773 EPtot = -20765.9602 - BOND = 0.0000 ANGLE = 6.7941 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3159.2576 - EELEC = -23932.0119 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.5466 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 54000 TIME(PS) = 108.000 TEMP(K) = 298.09 PRESS = 0.0 - Etot = -16921.2199 EKtot = 3844.7404 EPtot = -20765.9602 - BOND = 0.0000 ANGLE = 6.7941 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3159.2576 - EELEC = -23932.0119 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.5466 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 134.89 - SC_Etot= 7.3321 SC_EKtot= 0.4021 SC_EPtot = 6.9300 - SC_BOND= 6.8175 SC_ANGLE= 0.0099 SC_DIHED = 0.1025 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 54200 TIME(PS) = 108.400 TEMP(K) = 305.06 PRESS = 0.0 - Etot = -16915.7740 EKtot = 3933.4365 EPtot = -20849.2105 - BOND = 0.0000 ANGLE = 4.4150 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3277.8784 - EELEC = -24131.5039 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.7461 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 54200 TIME(PS) = 108.400 TEMP(K) = 306.52 PRESS = 0.0 - Etot = -16895.8091 EKtot = 3953.4014 EPtot = -20849.2105 - BOND = 0.0000 ANGLE = 4.4150 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3277.8784 - EELEC = -24131.5039 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.7461 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 449.95 - SC_Etot= 2.2008 SC_EKtot= 1.3412 SC_EPtot = 0.8596 - SC_BOND= 0.2741 SC_ANGLE= 0.1666 SC_DIHED = 0.4188 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 54400 TIME(PS) = 108.800 TEMP(K) = 292.54 PRESS = 0.0 - Etot = -16923.3229 EKtot = 3771.9679 EPtot = -20695.2908 - BOND = 0.0000 ANGLE = 6.5583 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3074.2015 - EELEC = -23776.0506 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.4106 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 54400 TIME(PS) = 108.800 TEMP(K) = 294.74 PRESS = 0.0 - Etot = -16893.8281 EKtot = 3801.4627 EPtot = -20695.2908 - BOND = 0.0000 ANGLE = 6.5583 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3074.2015 - EELEC = -23776.0506 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.4106 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 209.56 - SC_Etot= 3.4948 SC_EKtot= 0.6246 SC_EPtot = 2.8701 - SC_BOND= 2.1831 SC_ANGLE= 0.6694 SC_DIHED = 0.0176 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 54600 TIME(PS) = 109.200 TEMP(K) = 303.56 PRESS = 0.0 - Etot = -16917.6685 EKtot = 3914.0349 EPtot = -20831.7033 - BOND = 0.0000 ANGLE = 6.4886 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3141.7377 - EELEC = -23979.9297 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 35.9980 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 54600 TIME(PS) = 109.200 TEMP(K) = 304.02 PRESS = 0.0 - Etot = -16910.5553 EKtot = 3921.1480 EPtot = -20831.7033 - BOND = 0.0000 ANGLE = 6.4886 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3141.7377 - EELEC = -23979.9297 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 35.9980 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 465.60 - SC_Etot= 2.7705 SC_EKtot= 1.3878 SC_EPtot = 1.3827 - SC_BOND= 0.0532 SC_ANGLE= 0.0247 SC_DIHED = 1.3048 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 54800 TIME(PS) = 109.600 TEMP(K) = 303.63 PRESS = 0.0 - Etot = -16875.9640 EKtot = 3914.9868 EPtot = -20790.9508 - BOND = 0.0000 ANGLE = 7.6241 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3132.5285 - EELEC = -23931.1033 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.9980 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 54800 TIME(PS) = 109.600 TEMP(K) = 304.93 PRESS = 0.0 - Etot = -16858.0534 EKtot = 3932.8974 EPtot = -20790.9508 - BOND = 0.0000 ANGLE = 7.6241 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3132.5285 - EELEC = -23931.1033 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.9980 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 92.95 - SC_Etot= 1.0678 SC_EKtot= 0.2771 SC_EPtot = 0.7908 - SC_BOND= 0.7617 SC_ANGLE= 0.0000 SC_DIHED = 0.0291 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 55000 TIME(PS) = 110.000 TEMP(K) = 295.63 PRESS = 0.0 - Etot = -16896.2390 EKtot = 3811.8365 EPtot = -20708.0755 - BOND = 0.0000 ANGLE = 7.0084 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3130.9825 - EELEC = -23846.0664 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.4244 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 55000 TIME(PS) = 110.000 TEMP(K) = 295.64 PRESS = 0.0 - Etot = -16894.9530 EKtot = 3813.1225 EPtot = -20708.0755 - BOND = 0.0000 ANGLE = 7.0084 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3130.9825 - EELEC = -23846.0664 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.4244 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 173.08 - SC_Etot= 1.1078 SC_EKtot= 0.5159 SC_EPtot = 0.5919 - SC_BOND= 0.4735 SC_ANGLE= 0.0535 SC_DIHED = 0.0648 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 55200 TIME(PS) = 110.400 TEMP(K) = 301.25 PRESS = 0.0 - Etot = -16880.6127 EKtot = 3884.2411 EPtot = -20764.8539 - BOND = 0.0000 ANGLE = 3.5570 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3124.2682 - EELEC = -23892.6790 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.8169 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 55200 TIME(PS) = 110.400 TEMP(K) = 301.50 PRESS = 0.0 - Etot = -16876.1351 EKtot = 3888.7187 EPtot = -20764.8539 - BOND = 0.0000 ANGLE = 3.5570 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3124.2682 - EELEC = -23892.6790 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.8169 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 271.69 - SC_Etot= 1.0967 SC_EKtot= 0.8098 SC_EPtot = 0.2869 - SC_BOND= 0.2652 SC_ANGLE= 0.0014 SC_DIHED = 0.0203 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 55400 TIME(PS) = 110.800 TEMP(K) = 300.45 PRESS = 0.0 - Etot = -16913.3290 EKtot = 3873.9387 EPtot = -20787.2677 - BOND = 0.0000 ANGLE = 4.5316 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3113.1116 - EELEC = -23904.9110 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.4568 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 55400 TIME(PS) = 110.800 TEMP(K) = 301.10 PRESS = 0.0 - Etot = -16903.7018 EKtot = 3883.5660 EPtot = -20787.2677 - BOND = 0.0000 ANGLE = 4.5316 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3113.1116 - EELEC = -23904.9110 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.4568 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 35.38 - SC_Etot= 0.8979 SC_EKtot= 0.1055 SC_EPtot = 0.7924 - SC_BOND= 0.6222 SC_ANGLE= 0.0263 SC_DIHED = 0.1439 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 55600 TIME(PS) = 111.200 TEMP(K) = 301.28 PRESS = 0.0 - Etot = -16831.9999 EKtot = 3884.6151 EPtot = -20716.6150 - BOND = 0.0000 ANGLE = 4.8183 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3030.6325 - EELEC = -23752.0658 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.3553 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 55600 TIME(PS) = 111.200 TEMP(K) = 301.83 PRESS = 0.0 - Etot = -16823.6931 EKtot = 3892.9219 EPtot = -20716.6150 - BOND = 0.0000 ANGLE = 4.8183 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3030.6325 - EELEC = -23752.0658 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.3553 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 166.43 - SC_Etot= 2.4513 SC_EKtot= 0.4961 SC_EPtot = 1.9552 - SC_BOND= 1.9023 SC_ANGLE= 0.0153 SC_DIHED = 0.0376 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 55800 TIME(PS) = 111.600 TEMP(K) = 304.00 PRESS = 0.0 - Etot = -16789.7168 EKtot = 3919.7406 EPtot = -20709.4574 - BOND = 0.0000 ANGLE = 4.7859 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3078.0747 - EELEC = -23792.3179 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.6339 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 55800 TIME(PS) = 111.600 TEMP(K) = 304.40 PRESS = 0.0 - Etot = -16783.3937 EKtot = 3926.0637 EPtot = -20709.4574 - BOND = 0.0000 ANGLE = 4.7859 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3078.0747 - EELEC = -23792.3179 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.6339 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 90.86 - SC_Etot= 3.0418 SC_EKtot= 0.2708 SC_EPtot = 2.7709 - SC_BOND= 1.7850 SC_ANGLE= 0.4889 SC_DIHED = 0.4970 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 56000 TIME(PS) = 112.000 TEMP(K) = 300.61 PRESS = 0.0 - Etot = -16872.6906 EKtot = 3876.0927 EPtot = -20748.7833 - BOND = 0.0000 ANGLE = 4.4194 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3101.2577 - EELEC = -23854.4604 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 35.1321 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 56000 TIME(PS) = 112.000 TEMP(K) = 301.74 PRESS = 0.0 - Etot = -16856.9744 EKtot = 3891.8089 EPtot = -20748.7833 - BOND = 0.0000 ANGLE = 4.4194 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3101.2577 - EELEC = -23854.4604 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 35.1321 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 162.45 - SC_Etot= 1.7218 SC_EKtot= 0.4842 SC_EPtot = 1.2376 - SC_BOND= 0.6053 SC_ANGLE= 0.2648 SC_DIHED = 0.3675 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 56200 TIME(PS) = 112.400 TEMP(K) = 304.65 PRESS = 0.0 - Etot = -16860.5377 EKtot = 3928.0784 EPtot = -20788.6160 - BOND = 0.0000 ANGLE = 3.8020 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3053.2983 - EELEC = -23845.7163 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.6086 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 56200 TIME(PS) = 112.400 TEMP(K) = 304.80 PRESS = 0.0 - Etot = -16857.2863 EKtot = 3931.3297 EPtot = -20788.6160 - BOND = 0.0000 ANGLE = 3.8020 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3053.2983 - EELEC = -23845.7163 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.6086 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 600.56 - SC_Etot= 6.4183 SC_EKtot= 1.7901 SC_EPtot = 4.6282 - SC_BOND= 4.3282 SC_ANGLE= 0.0042 SC_DIHED = 0.2957 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 56400 TIME(PS) = 112.800 TEMP(K) = 299.54 PRESS = 0.0 - Etot = -16849.2718 EKtot = 3862.2881 EPtot = -20711.5600 - BOND = 0.0000 ANGLE = 4.8846 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3085.0197 - EELEC = -23801.4642 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.2354 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 56400 TIME(PS) = 112.800 TEMP(K) = 299.53 PRESS = 0.0 - Etot = -16848.2079 EKtot = 3863.3521 EPtot = -20711.5600 - BOND = 0.0000 ANGLE = 4.8846 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3085.0197 - EELEC = -23801.4642 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.2354 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 106.19 - SC_Etot= 2.6753 SC_EKtot= 0.3165 SC_EPtot = 2.3588 - SC_BOND= 1.9371 SC_ANGLE= 0.0914 SC_DIHED = 0.3303 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 56600 TIME(PS) = 113.200 TEMP(K) = 301.59 PRESS = 0.0 - Etot = -16905.9563 EKtot = 3888.6546 EPtot = -20794.6110 - BOND = 0.0000 ANGLE = 5.0162 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3195.8397 - EELEC = -23995.4668 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 36.2079 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 56600 TIME(PS) = 113.200 TEMP(K) = 302.40 PRESS = 0.0 - Etot = -16894.3388 EKtot = 3900.2721 EPtot = -20794.6110 - BOND = 0.0000 ANGLE = 5.0162 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3195.8397 - EELEC = -23995.4668 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 36.2079 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 497.22 - SC_Etot= 2.7153 SC_EKtot= 1.4821 SC_EPtot = 1.2332 - SC_BOND= 0.2631 SC_ANGLE= 0.1632 SC_DIHED = 0.8069 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 56800 TIME(PS) = 113.600 TEMP(K) = 301.06 PRESS = 0.0 - Etot = -16814.9326 EKtot = 3881.8468 EPtot = -20696.7794 - BOND = 0.0000 ANGLE = 5.6280 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3212.4797 - EELEC = -23914.8871 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.8808 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 56800 TIME(PS) = 113.600 TEMP(K) = 301.12 PRESS = 0.0 - Etot = -16813.0105 EKtot = 3883.7689 EPtot = -20696.7794 - BOND = 0.0000 ANGLE = 5.6280 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3212.4797 - EELEC = -23914.8871 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.8808 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 227.25 - SC_Etot= 1.7966 SC_EKtot= 0.6774 SC_EPtot = 1.1192 - SC_BOND= 0.6717 SC_ANGLE= 0.3158 SC_DIHED = 0.1316 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 57000 TIME(PS) = 114.000 TEMP(K) = 297.94 PRESS = 0.0 - Etot = -16864.3687 EKtot = 3841.5700 EPtot = -20705.9387 - BOND = 0.0000 ANGLE = 5.3420 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3236.9084 - EELEC = -23948.1890 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 44.4398 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 57000 TIME(PS) = 114.000 TEMP(K) = 299.23 PRESS = 0.0 - Etot = -16846.4624 EKtot = 3859.4762 EPtot = -20705.9387 - BOND = 0.0000 ANGLE = 5.3420 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3236.9084 - EELEC = -23948.1890 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 44.4398 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 27.94 - SC_Etot= 0.2402 SC_EKtot= 0.0833 SC_EPtot = 0.1570 - SC_BOND= 0.1187 SC_ANGLE= 0.0033 SC_DIHED = 0.0349 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 57200 TIME(PS) = 114.400 TEMP(K) = 301.36 PRESS = 0.0 - Etot = -16867.5875 EKtot = 3885.6928 EPtot = -20753.2803 - BOND = 0.0000 ANGLE = 5.1184 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3107.5891 - EELEC = -23865.9878 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 49.8645 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 57200 TIME(PS) = 114.400 TEMP(K) = 301.50 PRESS = 0.0 - Etot = -16864.5893 EKtot = 3888.6910 EPtot = -20753.2803 - BOND = 0.0000 ANGLE = 5.1184 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3107.5891 - EELEC = -23865.9878 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 49.8645 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 17.57 - SC_Etot= 1.9518 SC_EKtot= 0.0524 SC_EPtot = 1.8995 - SC_BOND= 1.4910 SC_ANGLE= 0.0136 SC_DIHED = 0.3949 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 57400 TIME(PS) = 114.800 TEMP(K) = 303.33 PRESS = 0.0 - Etot = -16741.0348 EKtot = 3911.1157 EPtot = -20652.1504 - BOND = 0.0000 ANGLE = 5.6523 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2992.1281 - EELEC = -23649.9309 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.5871 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 57400 TIME(PS) = 114.800 TEMP(K) = 303.43 PRESS = 0.0 - Etot = -16738.5302 EKtot = 3913.6202 EPtot = -20652.1504 - BOND = 0.0000 ANGLE = 5.6523 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2992.1281 - EELEC = -23649.9309 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.5871 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 224.47 - SC_Etot= 4.5215 SC_EKtot= 0.6691 SC_EPtot = 3.8524 - SC_BOND= 3.6257 SC_ANGLE= 0.0055 SC_DIHED = 0.2211 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 57600 TIME(PS) = 115.200 TEMP(K) = 299.91 PRESS = 0.0 - Etot = -16852.5688 EKtot = 3867.0613 EPtot = -20719.6301 - BOND = 0.0000 ANGLE = 4.0959 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2949.3031 - EELEC = -23673.0291 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.3445 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 57600 TIME(PS) = 115.200 TEMP(K) = 300.31 PRESS = 0.0 - Etot = -16846.2768 EKtot = 3873.3532 EPtot = -20719.6301 - BOND = 0.0000 ANGLE = 4.0959 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2949.3031 - EELEC = -23673.0291 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.3445 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 367.88 - SC_Etot= 7.6300 SC_EKtot= 1.0966 SC_EPtot = 6.5335 - SC_BOND= 4.6159 SC_ANGLE= 1.6838 SC_DIHED = 0.2337 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 57800 TIME(PS) = 115.600 TEMP(K) = 301.51 PRESS = 0.0 - Etot = -16803.7944 EKtot = 3887.6711 EPtot = -20691.4655 - BOND = 0.0000 ANGLE = 5.8806 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3103.6203 - EELEC = -23800.9663 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.8779 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 57800 TIME(PS) = 115.600 TEMP(K) = 301.94 PRESS = 0.0 - Etot = -16797.0552 EKtot = 3894.4102 EPtot = -20691.4655 - BOND = 0.0000 ANGLE = 5.8806 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3103.6203 - EELEC = -23800.9663 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.8779 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 184.74 - SC_Etot= 6.0176 SC_EKtot= 0.5507 SC_EPtot = 5.4669 - SC_BOND= 4.6993 SC_ANGLE= 0.0302 SC_DIHED = 0.7374 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 58000 TIME(PS) = 116.000 TEMP(K) = 300.01 PRESS = 0.0 - Etot = -16791.1112 EKtot = 3868.2586 EPtot = -20659.3698 - BOND = 0.0000 ANGLE = 5.5786 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3096.2021 - EELEC = -23761.1505 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.7003 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 58000 TIME(PS) = 116.000 TEMP(K) = 300.64 PRESS = 0.0 - Etot = -16781.7038 EKtot = 3877.6660 EPtot = -20659.3698 - BOND = 0.0000 ANGLE = 5.5786 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3096.2021 - EELEC = -23761.1505 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.7003 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 308.68 - SC_Etot= 1.2743 SC_EKtot= 0.9201 SC_EPtot = 0.3542 - SC_BOND= 0.0926 SC_ANGLE= 0.0002 SC_DIHED = 0.2613 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 58200 TIME(PS) = 116.400 TEMP(K) = 304.50 PRESS = 0.0 - Etot = -16756.4274 EKtot = 3926.1667 EPtot = -20682.5941 - BOND = 0.0000 ANGLE = 5.9074 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3182.0447 - EELEC = -23870.5462 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.6133 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 58200 TIME(PS) = 116.400 TEMP(K) = 304.70 PRESS = 0.0 - Etot = -16752.6586 EKtot = 3929.9356 EPtot = -20682.5941 - BOND = 0.0000 ANGLE = 5.9074 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3182.0447 - EELEC = -23870.5462 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.6133 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 469.94 - SC_Etot= 6.4161 SC_EKtot= 1.4008 SC_EPtot = 5.0153 - SC_BOND= 4.4426 SC_ANGLE= 0.3026 SC_DIHED = 0.2701 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 58400 TIME(PS) = 116.800 TEMP(K) = 297.93 PRESS = 0.0 - Etot = -16837.4519 EKtot = 3841.4264 EPtot = -20678.8783 - BOND = 0.0000 ANGLE = 5.7075 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3228.2944 - EELEC = -23912.8802 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.2345 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 58400 TIME(PS) = 116.800 TEMP(K) = 299.64 PRESS = 0.0 - Etot = -16814.1665 EKtot = 3864.7118 EPtot = -20678.8783 - BOND = 0.0000 ANGLE = 5.7075 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3228.2944 - EELEC = -23912.8802 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.2345 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 77.40 - SC_Etot= 6.0749 SC_EKtot= 0.2307 SC_EPtot = 5.8442 - SC_BOND= 4.1784 SC_ANGLE= 0.3748 SC_DIHED = 1.2909 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 58600 TIME(PS) = 117.200 TEMP(K) = 305.58 PRESS = 0.0 - Etot = -16802.7897 EKtot = 3940.0865 EPtot = -20742.8762 - BOND = 0.0000 ANGLE = 5.5725 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3154.6526 - EELEC = -23903.1014 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.5091 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 58600 TIME(PS) = 117.200 TEMP(K) = 306.39 PRESS = 0.0 - Etot = -16791.1335 EKtot = 3951.7427 EPtot = -20742.8762 - BOND = 0.0000 ANGLE = 5.5725 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3154.6526 - EELEC = -23903.1014 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.5091 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 367.43 - SC_Etot= 10.7036 SC_EKtot= 1.0952 SC_EPtot = 9.6083 - SC_BOND= 6.9404 SC_ANGLE= 2.3882 SC_DIHED = 0.2798 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 58800 TIME(PS) = 117.600 TEMP(K) = 300.62 PRESS = 0.0 - Etot = -16846.7030 EKtot = 3876.1874 EPtot = -20722.8904 - BOND = 0.0000 ANGLE = 6.8671 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3183.2576 - EELEC = -23913.0150 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.7746 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 58800 TIME(PS) = 117.600 TEMP(K) = 300.81 PRESS = 0.0 - Etot = -16843.1142 EKtot = 3879.7762 EPtot = -20722.8904 - BOND = 0.0000 ANGLE = 6.8671 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3183.2576 - EELEC = -23913.0150 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.7746 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 128.51 - SC_Etot= 12.8372 SC_EKtot= 0.3831 SC_EPtot = 12.4542 - SC_BOND= 9.6149 SC_ANGLE= 2.2152 SC_DIHED = 0.6240 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 59000 TIME(PS) = 118.000 TEMP(K) = 302.33 PRESS = 0.0 - Etot = -16827.7000 EKtot = 3898.1904 EPtot = -20725.8904 - BOND = 0.0000 ANGLE = 6.5239 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3206.5645 - EELEC = -23938.9789 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.0734 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 59000 TIME(PS) = 118.000 TEMP(K) = 302.54 PRESS = 0.0 - Etot = -16823.7286 EKtot = 3902.1618 EPtot = -20725.8904 - BOND = 0.0000 ANGLE = 6.5239 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3206.5645 - EELEC = -23938.9789 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.0734 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 2.89 - SC_Etot= 0.1050 SC_EKtot= 0.0086 SC_EPtot = 0.0964 - SC_BOND= 0.0188 SC_ANGLE= 0.0193 SC_DIHED = 0.0583 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 59200 TIME(PS) = 118.400 TEMP(K) = 305.30 PRESS = 0.0 - Etot = -16723.9744 EKtot = 3936.5168 EPtot = -20660.4912 - BOND = 0.0000 ANGLE = 4.7354 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3077.1513 - EELEC = -23742.3779 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.1092 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 59200 TIME(PS) = 118.400 TEMP(K) = 305.35 PRESS = 0.0 - Etot = -16722.1536 EKtot = 3938.3376 EPtot = -20660.4912 - BOND = 0.0000 ANGLE = 4.7354 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3077.1513 - EELEC = -23742.3779 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.1092 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 31.05 - SC_Etot= 2.8904 SC_EKtot= 0.0926 SC_EPtot = 2.7978 - SC_BOND= 1.6515 SC_ANGLE= 0.7039 SC_DIHED = 0.4424 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 59400 TIME(PS) = 118.800 TEMP(K) = 301.50 PRESS = 0.0 - Etot = -16835.3995 EKtot = 3887.5648 EPtot = -20722.9643 - BOND = 0.0000 ANGLE = 4.5023 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3152.9291 - EELEC = -23880.3957 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 36.8454 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 59400 TIME(PS) = 118.800 TEMP(K) = 301.78 PRESS = 0.0 - Etot = -16830.6391 EKtot = 3892.3253 EPtot = -20722.9643 - BOND = 0.0000 ANGLE = 4.5023 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3152.9291 - EELEC = -23880.3957 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 36.8454 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 38.67 - SC_Etot= 1.3043 SC_EKtot= 0.1153 SC_EPtot = 1.1890 - SC_BOND= 0.6522 SC_ANGLE= 0.4554 SC_DIHED = 0.0814 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 59600 TIME(PS) = 119.200 TEMP(K) = 296.29 PRESS = 0.0 - Etot = -16860.8801 EKtot = 3820.2825 EPtot = -20681.1626 - BOND = 0.0000 ANGLE = 6.2354 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3201.9936 - EELEC = -23889.3916 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.3507 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 59600 TIME(PS) = 119.200 TEMP(K) = 296.22 PRESS = 0.0 - Etot = -16860.5213 EKtot = 3820.6414 EPtot = -20681.1626 - BOND = 0.0000 ANGLE = 6.2354 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3201.9936 - EELEC = -23889.3916 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.3507 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 57.43 - SC_Etot= 7.2724 SC_EKtot= 0.1712 SC_EPtot = 7.1012 - SC_BOND= 5.2870 SC_ANGLE= 1.6546 SC_DIHED = 0.1596 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 59800 TIME(PS) = 119.600 TEMP(K) = 292.53 PRESS = 0.0 - Etot = -16980.0456 EKtot = 3771.7922 EPtot = -20751.8378 - BOND = 0.0000 ANGLE = 4.2461 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3060.5160 - EELEC = -23816.5999 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.6990 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 59800 TIME(PS) = 119.600 TEMP(K) = 293.58 PRESS = 0.0 - Etot = -16965.2699 EKtot = 3786.5678 EPtot = -20751.8378 - BOND = 0.0000 ANGLE = 4.2461 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3060.5160 - EELEC = -23816.5999 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.6990 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 354.04 - SC_Etot= 1.6778 SC_EKtot= 1.0553 SC_EPtot = 0.6225 - SC_BOND= 0.0411 SC_ANGLE= 0.4515 SC_DIHED = 0.1299 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 60000 TIME(PS) = 120.000 TEMP(K) = 297.32 PRESS = 0.0 - Etot = -16871.0439 EKtot = 3833.5554 EPtot = -20704.5993 - BOND = 0.0000 ANGLE = 5.1681 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3200.7306 - EELEC = -23910.4980 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.6149 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 60000 TIME(PS) = 120.000 TEMP(K) = 297.33 PRESS = 0.0 - Etot = -16869.6925 EKtot = 3834.9068 EPtot = -20704.5993 - BOND = 0.0000 ANGLE = 5.1681 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3200.7306 - EELEC = -23910.4980 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.6149 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 158.47 - SC_Etot= 1.0325 SC_EKtot= 0.4724 SC_EPtot = 0.5602 - SC_BOND= 0.2259 SC_ANGLE= 0.3181 SC_DIHED = 0.0162 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 60200 TIME(PS) = 120.400 TEMP(K) = 300.38 PRESS = 0.0 - Etot = -16918.6633 EKtot = 3873.0270 EPtot = -20791.6903 - BOND = 0.0000 ANGLE = 3.8819 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3156.6110 - EELEC = -23952.1832 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.5796 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 60200 TIME(PS) = 120.400 TEMP(K) = 300.98 PRESS = 0.0 - Etot = -16909.6741 EKtot = 3882.0162 EPtot = -20791.6903 - BOND = 0.0000 ANGLE = 3.8819 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3156.6110 - EELEC = -23952.1832 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.5796 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 107.27 - SC_Etot= 1.7149 SC_EKtot= 0.3198 SC_EPtot = 1.3951 - SC_BOND= 1.0429 SC_ANGLE= 0.3499 SC_DIHED = 0.0024 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 60400 TIME(PS) = 120.800 TEMP(K) = 296.88 PRESS = 0.0 - Etot = -16858.9163 EKtot = 3827.9434 EPtot = -20686.8597 - BOND = 0.0000 ANGLE = 4.1900 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3166.2512 - EELEC = -23857.3008 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.6486 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 60400 TIME(PS) = 120.800 TEMP(K) = 297.44 PRESS = 0.0 - Etot = -16850.5424 EKtot = 3836.3172 EPtot = -20686.8597 - BOND = 0.0000 ANGLE = 4.1900 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3166.2512 - EELEC = -23857.3008 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.6486 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 675.93 - SC_Etot= 3.9708 SC_EKtot= 2.0148 SC_EPtot = 1.9560 - SC_BOND= 1.1555 SC_ANGLE= 0.5479 SC_DIHED = 0.2527 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 60600 TIME(PS) = 121.200 TEMP(K) = 303.88 PRESS = 0.0 - Etot = -16840.6558 EKtot = 3918.1584 EPtot = -20758.8142 - BOND = 0.0000 ANGLE = 4.1217 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3174.5808 - EELEC = -23937.5167 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.2165 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 60600 TIME(PS) = 121.200 TEMP(K) = 303.95 PRESS = 0.0 - Etot = -16838.4708 EKtot = 3920.3433 EPtot = -20758.8142 - BOND = 0.0000 ANGLE = 4.1217 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3174.5808 - EELEC = -23937.5167 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.2165 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 477.40 - SC_Etot= 3.0731 SC_EKtot= 1.4230 SC_EPtot = 1.6501 - SC_BOND= 1.4826 SC_ANGLE= 0.0003 SC_DIHED = 0.1671 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 60800 TIME(PS) = 121.600 TEMP(K) = 302.29 PRESS = 0.0 - Etot = -16839.1676 EKtot = 3897.7332 EPtot = -20736.9008 - BOND = 0.0000 ANGLE = 4.2276 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3187.7602 - EELEC = -23928.8887 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.8323 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 60800 TIME(PS) = 121.600 TEMP(K) = 302.61 PRESS = 0.0 - Etot = -16833.8292 EKtot = 3903.0717 EPtot = -20736.9008 - BOND = 0.0000 ANGLE = 4.2276 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3187.7602 - EELEC = -23928.8887 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.8323 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 326.50 - SC_Etot= 11.0859 SC_EKtot= 0.9732 SC_EPtot = 10.1127 - SC_BOND= 9.9545 SC_ANGLE= 0.0304 SC_DIHED = 0.1277 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 61000 TIME(PS) = 122.000 TEMP(K) = 307.01 PRESS = 0.0 - Etot = -16801.3847 EKtot = 3958.4965 EPtot = -20759.8813 - BOND = 0.0000 ANGLE = 4.6295 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3071.3088 - EELEC = -23835.8196 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 44.3545 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 61000 TIME(PS) = 122.000 TEMP(K) = 307.51 PRESS = 0.0 - Etot = -16793.6007 EKtot = 3966.2805 EPtot = -20759.8813 - BOND = 0.0000 ANGLE = 4.6295 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3071.3088 - EELEC = -23835.8196 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 44.3545 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 528.86 - SC_Etot= 4.7688 SC_EKtot= 1.5764 SC_EPtot = 3.1924 - SC_BOND= 2.8086 SC_ANGLE= 0.1767 SC_DIHED = 0.2071 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 61200 TIME(PS) = 122.400 TEMP(K) = 297.39 PRESS = 0.0 - Etot = -16800.7005 EKtot = 3834.5357 EPtot = -20635.2363 - BOND = 0.0000 ANGLE = 5.6620 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3118.9332 - EELEC = -23759.8315 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.5924 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 61200 TIME(PS) = 122.400 TEMP(K) = 298.06 PRESS = 0.0 - Etot = -16790.8578 EKtot = 3844.3785 EPtot = -20635.2363 - BOND = 0.0000 ANGLE = 5.6620 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3118.9332 - EELEC = -23759.8315 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.5924 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 114.93 - SC_Etot= 3.8734 SC_EKtot= 0.3426 SC_EPtot = 3.5308 - SC_BOND= 3.1283 SC_ANGLE= 0.0218 SC_DIHED = 0.3808 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 61400 TIME(PS) = 122.800 TEMP(K) = 301.28 PRESS = 0.0 - Etot = -16829.3301 EKtot = 3884.6309 EPtot = -20713.9609 - BOND = 0.0000 ANGLE = 7.3165 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3317.3141 - EELEC = -24038.5915 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.9583 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 61400 TIME(PS) = 122.800 TEMP(K) = 301.74 PRESS = 0.0 - Etot = -16822.1774 EKtot = 3891.7835 EPtot = -20713.9609 - BOND = 0.0000 ANGLE = 7.3165 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3317.3141 - EELEC = -24038.5915 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.9583 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 143.74 - SC_Etot= 3.1298 SC_EKtot= 0.4285 SC_EPtot = 2.7013 - SC_BOND= 0.5408 SC_ANGLE= 1.7139 SC_DIHED = 0.4467 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 61600 TIME(PS) = 123.200 TEMP(K) = 301.99 PRESS = 0.0 - Etot = -16889.9233 EKtot = 3893.7646 EPtot = -20783.6879 - BOND = 0.0000 ANGLE = 4.0739 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3218.8832 - EELEC = -24006.6450 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 44.0239 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 61600 TIME(PS) = 123.200 TEMP(K) = 302.36 PRESS = 0.0 - Etot = -16883.8327 EKtot = 3899.8552 EPtot = -20783.6879 - BOND = 0.0000 ANGLE = 4.0739 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3218.8832 - EELEC = -24006.6450 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 44.0239 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 130.45 - SC_Etot= 1.1545 SC_EKtot= 0.3888 SC_EPtot = 0.7657 - SC_BOND= 0.6681 SC_ANGLE= 0.0193 SC_DIHED = 0.0783 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 61800 TIME(PS) = 123.600 TEMP(K) = 298.38 PRESS = 0.0 - Etot = -16865.9735 EKtot = 3847.3223 EPtot = -20713.2957 - BOND = 0.0000 ANGLE = 4.2075 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3219.8194 - EELEC = -23937.3227 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.7260 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 61800 TIME(PS) = 123.600 TEMP(K) = 299.69 PRESS = 0.0 - Etot = -16847.8895 EKtot = 3865.4063 EPtot = -20713.2957 - BOND = 0.0000 ANGLE = 4.2075 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3219.8194 - EELEC = -23937.3227 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.7260 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 481.48 - SC_Etot= 2.0209 SC_EKtot= 1.4352 SC_EPtot = 0.5857 - SC_BOND= 0.4301 SC_ANGLE= 0.0020 SC_DIHED = 0.1535 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 62000 TIME(PS) = 124.000 TEMP(K) = 302.62 PRESS = 0.0 - Etot = -16822.0375 EKtot = 3901.9951 EPtot = -20724.0327 - BOND = 0.0000 ANGLE = 7.7397 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3057.7344 - EELEC = -23789.5067 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.2551 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 62000 TIME(PS) = 124.000 TEMP(K) = 304.17 PRESS = 0.0 - Etot = -16800.8649 EKtot = 3923.1678 EPtot = -20724.0327 - BOND = 0.0000 ANGLE = 7.7397 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3057.7344 - EELEC = -23789.5067 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.2551 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 462.30 - SC_Etot= 2.3005 SC_EKtot= 1.3780 SC_EPtot = 0.9225 - SC_BOND= 0.1845 SC_ANGLE= 0.2622 SC_DIHED = 0.4758 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 62200 TIME(PS) = 124.400 TEMP(K) = 302.45 PRESS = 0.0 - Etot = -16807.2984 EKtot = 3899.7286 EPtot = -20707.0270 - BOND = 0.0000 ANGLE = 4.8861 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3034.2624 - EELEC = -23746.1755 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.8503 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 62200 TIME(PS) = 124.400 TEMP(K) = 303.01 PRESS = 0.0 - Etot = -16798.9066 EKtot = 3908.1204 EPtot = -20707.0270 - BOND = 0.0000 ANGLE = 4.8861 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3034.2624 - EELEC = -23746.1755 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.8503 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 619.40 - SC_Etot= 3.3355 SC_EKtot= 1.8463 SC_EPtot = 1.4892 - SC_BOND= 0.3063 SC_ANGLE= 1.1290 SC_DIHED = 0.0538 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 62400 TIME(PS) = 124.800 TEMP(K) = 301.03 PRESS = 0.0 - Etot = -16768.6316 EKtot = 3881.4943 EPtot = -20650.1259 - BOND = 0.0000 ANGLE = 6.3317 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3227.3376 - EELEC = -23883.7952 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 52.0131 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 62400 TIME(PS) = 124.800 TEMP(K) = 302.28 PRESS = 0.0 - Etot = -16751.3339 EKtot = 3898.7920 EPtot = -20650.1259 - BOND = 0.0000 ANGLE = 6.3317 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3227.3376 - EELEC = -23883.7952 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 52.0131 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 671.52 - SC_Etot= 3.4140 SC_EKtot= 2.0017 SC_EPtot = 1.4124 - SC_BOND= 0.2120 SC_ANGLE= 0.1009 SC_DIHED = 1.0995 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 62600 TIME(PS) = 125.200 TEMP(K) = 298.74 PRESS = 0.0 - Etot = -16777.8735 EKtot = 3851.9626 EPtot = -20629.8362 - BOND = 0.0000 ANGLE = 7.2430 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3152.7775 - EELEC = -23789.8566 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.3610 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 62600 TIME(PS) = 125.200 TEMP(K) = 301.38 PRESS = 0.0 - Etot = -16742.7125 EKtot = 3887.1237 EPtot = -20629.8362 - BOND = 0.0000 ANGLE = 7.2430 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3152.7775 - EELEC = -23789.8566 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.3610 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 306.94 - SC_Etot= 2.0603 SC_EKtot= 0.9149 SC_EPtot = 1.1454 - SC_BOND= 0.4168 SC_ANGLE= 0.4725 SC_DIHED = 0.2561 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 62800 TIME(PS) = 125.600 TEMP(K) = 302.30 PRESS = 0.0 - Etot = -16789.4704 EKtot = 3897.7783 EPtot = -20687.2487 - BOND = 0.0000 ANGLE = 5.2925 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3047.3799 - EELEC = -23739.9211 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.3135 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 62800 TIME(PS) = 125.600 TEMP(K) = 305.09 PRESS = 0.0 - Etot = -16752.1939 EKtot = 3935.0548 EPtot = -20687.2487 - BOND = 0.0000 ANGLE = 5.2925 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3047.3799 - EELEC = -23739.9211 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.3135 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 297.10 - SC_Etot= 9.2076 SC_EKtot= 0.8856 SC_EPtot = 8.3220 - SC_BOND= 5.8370 SC_ANGLE= 1.5662 SC_DIHED = 0.9188 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 63000 TIME(PS) = 126.000 TEMP(K) = 296.93 PRESS = 0.0 - Etot = -16821.4040 EKtot = 3828.5675 EPtot = -20649.9715 - BOND = 0.0000 ANGLE = 6.1695 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3278.0767 - EELEC = -23934.2177 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.8710 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 63000 TIME(PS) = 126.000 TEMP(K) = 300.15 PRESS = 0.0 - Etot = -16778.6632 EKtot = 3871.3083 EPtot = -20649.9715 - BOND = 0.0000 ANGLE = 6.1695 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3278.0767 - EELEC = -23934.2177 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.8710 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 166.19 - SC_Etot= 2.4009 SC_EKtot= 0.4954 SC_EPtot = 1.9055 - SC_BOND= 1.3925 SC_ANGLE= 0.4124 SC_DIHED = 0.1006 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 63200 TIME(PS) = 126.400 TEMP(K) = 303.17 PRESS = 0.0 - Etot = -16915.0162 EKtot = 3909.0241 EPtot = -20824.0402 - BOND = 0.0000 ANGLE = 9.1119 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3127.9369 - EELEC = -23961.0890 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.3199 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 63200 TIME(PS) = 126.400 TEMP(K) = 303.45 PRESS = 0.0 - Etot = -16910.1238 EKtot = 3913.9164 EPtot = -20824.0402 - BOND = 0.0000 ANGLE = 9.1119 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3127.9369 - EELEC = -23961.0890 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.3199 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 108.09 - SC_Etot= 10.4215 SC_EKtot= 0.3222 SC_EPtot = 10.0993 - SC_BOND= 8.2620 SC_ANGLE= 1.8080 SC_DIHED = 0.0293 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 63400 TIME(PS) = 126.800 TEMP(K) = 297.05 PRESS = 0.0 - Etot = -16947.4788 EKtot = 3830.1075 EPtot = -20777.5864 - BOND = 0.0000 ANGLE = 5.0485 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3249.5504 - EELEC = -24032.1852 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.6899 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 63400 TIME(PS) = 126.800 TEMP(K) = 297.50 PRESS = 0.0 - Etot = -16940.4869 EKtot = 3837.0995 EPtot = -20777.5864 - BOND = 0.0000 ANGLE = 5.0485 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3249.5504 - EELEC = -24032.1852 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.6899 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 92.51 - SC_Etot= 10.6830 SC_EKtot= 0.2758 SC_EPtot = 10.4072 - SC_BOND= 9.2061 SC_ANGLE= 0.9692 SC_DIHED = 0.2320 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 63600 TIME(PS) = 127.200 TEMP(K) = 301.35 PRESS = 0.0 - Etot = -16873.3829 EKtot = 3885.5316 EPtot = -20758.9145 - BOND = 0.0000 ANGLE = 4.7103 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3210.9444 - EELEC = -23974.5691 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.2502 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 63600 TIME(PS) = 127.200 TEMP(K) = 301.71 PRESS = 0.0 - Etot = -16867.5265 EKtot = 3891.3879 EPtot = -20758.9145 - BOND = 0.0000 ANGLE = 4.7103 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3210.9444 - EELEC = -23974.5691 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.2502 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 694.89 - SC_Etot= 3.7064 SC_EKtot= 2.0713 SC_EPtot = 1.6351 - SC_BOND= 1.2371 SC_ANGLE= 0.3681 SC_DIHED = 0.0298 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 63800 TIME(PS) = 127.600 TEMP(K) = 300.50 PRESS = 0.0 - Etot = -16915.9354 EKtot = 3874.6241 EPtot = -20790.5595 - BOND = 0.0000 ANGLE = 10.2569 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3168.7149 - EELEC = -23969.5313 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.1888 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 63800 TIME(PS) = 127.600 TEMP(K) = 300.69 PRESS = 0.0 - Etot = -16912.2685 EKtot = 3878.2911 EPtot = -20790.5595 - BOND = 0.0000 ANGLE = 10.2569 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3168.7149 - EELEC = -23969.5313 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.1888 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 426.49 - SC_Etot= 49.0331 SC_EKtot= 1.2713 SC_EPtot = 47.7618 - SC_BOND= 46.0134 SC_ANGLE= 1.7184 SC_DIHED = 0.0300 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 64000 TIME(PS) = 128.000 TEMP(K) = 306.35 PRESS = 0.0 - Etot = -16835.1290 EKtot = 3950.0326 EPtot = -20785.1615 - BOND = 0.0000 ANGLE = 4.4767 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3258.8447 - EELEC = -24048.4830 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.3361 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 64000 TIME(PS) = 128.000 TEMP(K) = 311.03 PRESS = 0.0 - Etot = -16773.5796 EKtot = 4011.5819 EPtot = -20785.1615 - BOND = 0.0000 ANGLE = 4.4767 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3258.8447 - EELEC = -24048.4830 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.3361 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 672.02 - SC_Etot= 16.4803 SC_EKtot= 2.0032 SC_EPtot = 14.4772 - SC_BOND= 13.5236 SC_ANGLE= 0.5638 SC_DIHED = 0.3898 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 64200 TIME(PS) = 128.400 TEMP(K) = 304.07 PRESS = 0.0 - Etot = -16872.7927 EKtot = 3920.6928 EPtot = -20793.4855 - BOND = 0.0000 ANGLE = 6.1282 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3130.7417 - EELEC = -23930.3554 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.6274 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 64200 TIME(PS) = 128.400 TEMP(K) = 305.42 PRESS = 0.0 - Etot = -16854.2389 EKtot = 3939.2466 EPtot = -20793.4855 - BOND = 0.0000 ANGLE = 6.1282 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3130.7417 - EELEC = -23930.3554 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.6274 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 719.59 - SC_Etot= 22.8544 SC_EKtot= 2.1450 SC_EPtot = 20.7094 - SC_BOND= 20.2783 SC_ANGLE= 0.1448 SC_DIHED = 0.2863 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 64400 TIME(PS) = 128.800 TEMP(K) = 296.90 PRESS = 0.0 - Etot = -16811.0007 EKtot = 3828.2024 EPtot = -20639.2031 - BOND = 0.0000 ANGLE = 7.3772 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3093.6155 - EELEC = -23740.1958 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.6957 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 64400 TIME(PS) = 128.800 TEMP(K) = 297.59 PRESS = 0.0 - Etot = -16800.9615 EKtot = 3838.2416 EPtot = -20639.2031 - BOND = 0.0000 ANGLE = 7.3772 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3093.6155 - EELEC = -23740.1958 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.6957 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 453.38 - SC_Etot= 14.6591 SC_EKtot= 1.3514 SC_EPtot = 13.3077 - SC_BOND= 12.7192 SC_ANGLE= 0.5384 SC_DIHED = 0.0501 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 64600 TIME(PS) = 129.200 TEMP(K) = 303.35 PRESS = 0.0 - Etot = -16827.3658 EKtot = 3911.3618 EPtot = -20738.7276 - BOND = 0.0000 ANGLE = 4.9585 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3163.2306 - EELEC = -23906.9167 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 44.0191 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 64600 TIME(PS) = 129.200 TEMP(K) = 304.93 PRESS = 0.0 - Etot = -16805.7413 EKtot = 3932.9863 EPtot = -20738.7276 - BOND = 0.0000 ANGLE = 4.9585 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3163.2306 - EELEC = -23906.9167 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 44.0191 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 1314.84 - SC_Etot= 12.1139 SC_EKtot= 3.9193 SC_EPtot = 8.1946 - SC_BOND= 7.4662 SC_ANGLE= 0.0476 SC_DIHED = 0.6808 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 64800 TIME(PS) = 129.600 TEMP(K) = 303.07 PRESS = 0.0 - Etot = -16837.8544 EKtot = 3907.7760 EPtot = -20745.6303 - BOND = 0.0000 ANGLE = 6.0123 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3150.5291 - EELEC = -23902.1718 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 35.3268 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 64800 TIME(PS) = 129.600 TEMP(K) = 303.21 PRESS = 0.0 - Etot = -16834.8503 EKtot = 3910.7801 EPtot = -20745.6303 - BOND = 0.0000 ANGLE = 6.0123 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3150.5291 - EELEC = -23902.1718 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 35.3268 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 762.81 - SC_Etot= 6.7275 SC_EKtot= 2.2738 SC_EPtot = 4.4538 - SC_BOND= 4.2704 SC_ANGLE= 0.0381 SC_DIHED = 0.1453 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 65000 TIME(PS) = 130.000 TEMP(K) = 301.55 PRESS = 0.0 - Etot = -16801.2678 EKtot = 3888.2001 EPtot = -20689.4679 - BOND = 0.0000 ANGLE = 4.0025 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3162.7173 - EELEC = -23856.1878 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.7939 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 65000 TIME(PS) = 130.000 TEMP(K) = 301.57 PRESS = 0.0 - Etot = -16799.9067 EKtot = 3889.5612 EPtot = -20689.4679 - BOND = 0.0000 ANGLE = 4.0025 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3162.7173 - EELEC = -23856.1878 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.7939 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 351.31 - SC_Etot= 6.5163 SC_EKtot= 1.0472 SC_EPtot = 5.4691 - SC_BOND= 4.6187 SC_ANGLE= 0.7896 SC_DIHED = 0.0609 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 65200 TIME(PS) = 130.400 TEMP(K) = 301.97 PRESS = 0.0 - Etot = -16792.1090 EKtot = 3893.6286 EPtot = -20685.7377 - BOND = 0.0000 ANGLE = 3.7403 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3024.5337 - EELEC = -23714.0117 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.9233 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 65200 TIME(PS) = 130.400 TEMP(K) = 303.85 PRESS = 0.0 - Etot = -16766.7335 EKtot = 3919.0042 EPtot = -20685.7377 - BOND = 0.0000 ANGLE = 3.7403 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3024.5337 - EELEC = -23714.0117 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.9233 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 74.03 - SC_Etot= 1.9097 SC_EKtot= 0.2207 SC_EPtot = 1.6890 - SC_BOND= 0.3492 SC_ANGLE= 0.2798 SC_DIHED = 1.0601 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 65400 TIME(PS) = 130.800 TEMP(K) = 297.05 PRESS = 0.0 - Etot = -16812.1220 EKtot = 3830.1898 EPtot = -20642.3117 - BOND = 0.0000 ANGLE = 4.0068 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3101.9599 - EELEC = -23748.2783 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.4460 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 65400 TIME(PS) = 130.800 TEMP(K) = 298.16 PRESS = 0.0 - Etot = -16796.7157 EKtot = 3845.5960 EPtot = -20642.3117 - BOND = 0.0000 ANGLE = 4.0068 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3101.9599 - EELEC = -23748.2783 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.4460 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 144.06 - SC_Etot= 3.1282 SC_EKtot= 0.4294 SC_EPtot = 2.6988 - SC_BOND= 2.4535 SC_ANGLE= 0.2401 SC_DIHED = 0.0052 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 65600 TIME(PS) = 131.200 TEMP(K) = 300.36 PRESS = 0.0 - Etot = -16862.7452 EKtot = 3872.7847 EPtot = -20735.5299 - BOND = 0.0000 ANGLE = 4.6665 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3181.4198 - EELEC = -23921.6161 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.2731 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 65600 TIME(PS) = 131.200 TEMP(K) = 300.83 PRESS = 0.0 - Etot = -16855.4626 EKtot = 3880.0673 EPtot = -20735.5299 - BOND = 0.0000 ANGLE = 4.6665 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3181.4198 - EELEC = -23921.6161 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.2731 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 67.44 - SC_Etot= 2.2853 SC_EKtot= 0.2010 SC_EPtot = 2.0843 - SC_BOND= 1.6227 SC_ANGLE= 0.3748 SC_DIHED = 0.0868 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 65800 TIME(PS) = 131.600 TEMP(K) = 303.83 PRESS = 0.0 - Etot = -16815.4910 EKtot = 3917.5222 EPtot = -20733.0132 - BOND = 0.0000 ANGLE = 4.5452 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3142.7615 - EELEC = -23880.3199 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 45.1911 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 65800 TIME(PS) = 131.600 TEMP(K) = 304.55 PRESS = 0.0 - Etot = -16804.9531 EKtot = 3928.0601 EPtot = -20733.0132 - BOND = 0.0000 ANGLE = 4.5452 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3142.7615 - EELEC = -23880.3199 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 45.1911 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 102.70 - SC_Etot= 0.3793 SC_EKtot= 0.3061 SC_EPtot = 0.0732 - SC_BOND= 0.0553 SC_ANGLE= 0.0087 SC_DIHED = 0.0091 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 66000 TIME(PS) = 132.000 TEMP(K) = 300.65 PRESS = 0.0 - Etot = -16776.7262 EKtot = 3876.6097 EPtot = -20653.3360 - BOND = 0.0000 ANGLE = 4.6852 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3176.1429 - EELEC = -23834.1640 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.6111 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 66000 TIME(PS) = 132.000 TEMP(K) = 300.78 PRESS = 0.0 - Etot = -16773.9254 EKtot = 3879.4106 EPtot = -20653.3360 - BOND = 0.0000 ANGLE = 4.6852 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3176.1429 - EELEC = -23834.1640 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.6111 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 187.98 - SC_Etot= 2.2643 SC_EKtot= 0.5603 SC_EPtot = 1.7040 - SC_BOND= 1.5755 SC_ANGLE= 0.1160 SC_DIHED = 0.0125 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 66200 TIME(PS) = 132.400 TEMP(K) = 304.72 PRESS = 0.0 - Etot = -16712.2194 EKtot = 3929.0167 EPtot = -20641.2362 - BOND = 0.0000 ANGLE = 4.6773 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3169.5614 - EELEC = -23815.4749 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.9896 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 66200 TIME(PS) = 132.400 TEMP(K) = 305.11 PRESS = 0.0 - Etot = -16705.9807 EKtot = 3935.2555 EPtot = -20641.2362 - BOND = 0.0000 ANGLE = 4.6773 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3169.5614 - EELEC = -23815.4749 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.9896 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 185.84 - SC_Etot= 13.0087 SC_EKtot= 0.5539 SC_EPtot = 12.4548 - SC_BOND= 10.6088 SC_ANGLE= 1.5253 SC_DIHED = 0.3207 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 66400 TIME(PS) = 132.800 TEMP(K) = 302.18 PRESS = 0.0 - Etot = -16761.7119 EKtot = 3896.2548 EPtot = -20657.9666 - BOND = 0.0000 ANGLE = 5.1050 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3061.2047 - EELEC = -23724.2763 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.7253 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 66400 TIME(PS) = 132.800 TEMP(K) = 302.30 PRESS = 0.0 - Etot = -16758.9894 EKtot = 3898.9773 EPtot = -20657.9666 - BOND = 0.0000 ANGLE = 5.1050 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3061.2047 - EELEC = -23724.2763 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.7253 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 34.34 - SC_Etot= 6.3718 SC_EKtot= 0.1024 SC_EPtot = 6.2694 - SC_BOND= 3.5819 SC_ANGLE= 0.9097 SC_DIHED = 1.7778 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 66600 TIME(PS) = 133.200 TEMP(K) = 301.54 PRESS = 0.0 - Etot = -16785.8107 EKtot = 3888.0460 EPtot = -20673.8567 - BOND = 0.0000 ANGLE = 5.0681 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3158.4837 - EELEC = -23837.4085 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.3041 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 66600 TIME(PS) = 133.200 TEMP(K) = 302.19 PRESS = 0.0 - Etot = -16776.3058 EKtot = 3897.5509 EPtot = -20673.8567 - BOND = 0.0000 ANGLE = 5.0681 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3158.4837 - EELEC = -23837.4085 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.3041 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 254.99 - SC_Etot= 2.8801 SC_EKtot= 0.7601 SC_EPtot = 2.1201 - SC_BOND= 1.8193 SC_ANGLE= 0.0148 SC_DIHED = 0.2860 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 66800 TIME(PS) = 133.600 TEMP(K) = 304.34 PRESS = 0.0 - Etot = -16718.9797 EKtot = 3924.1851 EPtot = -20643.1648 - BOND = 0.0000 ANGLE = 5.7746 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3132.4500 - EELEC = -23781.3895 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.0925 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 66800 TIME(PS) = 133.600 TEMP(K) = 304.35 PRESS = 0.0 - Etot = -16717.6836 EKtot = 3925.4812 EPtot = -20643.1648 - BOND = 0.0000 ANGLE = 5.7746 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3132.4500 - EELEC = -23781.3895 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.0925 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 120.45 - SC_Etot= 0.6667 SC_EKtot= 0.3590 SC_EPtot = 0.3077 - SC_BOND= 0.0306 SC_ANGLE= 0.1760 SC_DIHED = 0.1010 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 67000 TIME(PS) = 134.000 TEMP(K) = 304.54 PRESS = 0.0 - Etot = -16722.5304 EKtot = 3926.7138 EPtot = -20649.2442 - BOND = 0.0000 ANGLE = 5.6800 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3020.6885 - EELEC = -23675.6127 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.6454 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 67000 TIME(PS) = 134.000 TEMP(K) = 304.80 PRESS = 0.0 - Etot = -16717.9369 EKtot = 3931.3073 EPtot = -20649.2442 - BOND = 0.0000 ANGLE = 5.6800 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3020.6885 - EELEC = -23675.6127 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.6454 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 212.83 - SC_Etot= 1.9018 SC_EKtot= 0.6344 SC_EPtot = 1.2674 - SC_BOND= 0.7347 SC_ANGLE= 0.2744 SC_DIHED = 0.2583 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 67200 TIME(PS) = 134.400 TEMP(K) = 301.34 PRESS = 0.0 - Etot = -16756.1823 EKtot = 3885.4089 EPtot = -20641.5912 - BOND = 0.0000 ANGLE = 5.2420 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3117.6667 - EELEC = -23764.5000 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.4135 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 67200 TIME(PS) = 134.400 TEMP(K) = 301.72 PRESS = 0.0 - Etot = -16750.0573 EKtot = 3891.5339 EPtot = -20641.5912 - BOND = 0.0000 ANGLE = 5.2420 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3117.6667 - EELEC = -23764.5000 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.4135 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 331.51 - SC_Etot= 3.8581 SC_EKtot= 0.9882 SC_EPtot = 2.8699 - SC_BOND= 1.1809 SC_ANGLE= 1.6557 SC_DIHED = 0.0333 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 67400 TIME(PS) = 134.800 TEMP(K) = 301.74 PRESS = 0.0 - Etot = -16849.3031 EKtot = 3890.6020 EPtot = -20739.9051 - BOND = 0.0000 ANGLE = 5.4823 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3065.7906 - EELEC = -23811.1779 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.2606 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 67400 TIME(PS) = 134.800 TEMP(K) = 301.86 PRESS = 0.0 - Etot = -16846.5424 EKtot = 3893.3627 EPtot = -20739.9051 - BOND = 0.0000 ANGLE = 5.4823 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3065.7906 - EELEC = -23811.1779 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.2606 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 73.86 - SC_Etot= 5.9306 SC_EKtot= 0.2202 SC_EPtot = 5.7105 - SC_BOND= 3.2696 SC_ANGLE= 2.4022 SC_DIHED = 0.0387 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 67600 TIME(PS) = 135.200 TEMP(K) = 299.93 PRESS = 0.0 - Etot = -16881.2184 EKtot = 3867.3159 EPtot = -20748.5344 - BOND = 0.0000 ANGLE = 4.4736 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3023.4279 - EELEC = -23776.4359 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.8366 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 67600 TIME(PS) = 135.200 TEMP(K) = 300.32 PRESS = 0.0 - Etot = -16875.0211 EKtot = 3873.5133 EPtot = -20748.5344 - BOND = 0.0000 ANGLE = 4.4736 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3023.4279 - EELEC = -23776.4359 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.8366 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 137.74 - SC_Etot= 3.6904 SC_EKtot= 0.4106 SC_EPtot = 3.2798 - SC_BOND= 0.4668 SC_ANGLE= 2.7992 SC_DIHED = 0.0139 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 67800 TIME(PS) = 135.600 TEMP(K) = 306.78 PRESS = 0.0 - Etot = -16839.3845 EKtot = 3955.6473 EPtot = -20795.0319 - BOND = 0.0000 ANGLE = 4.8171 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3049.7473 - EELEC = -23849.5963 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.4263 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 67800 TIME(PS) = 135.600 TEMP(K) = 307.02 PRESS = 0.0 - Etot = -16835.1124 EKtot = 3959.9195 EPtot = -20795.0319 - BOND = 0.0000 ANGLE = 4.8171 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3049.7473 - EELEC = -23849.5963 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.4263 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 340.00 - SC_Etot= 3.7110 SC_EKtot= 1.0135 SC_EPtot = 2.6975 - SC_BOND= 2.4278 SC_ANGLE= 0.2530 SC_DIHED = 0.0167 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 68000 TIME(PS) = 136.000 TEMP(K) = 295.20 PRESS = 0.0 - Etot = -16955.8360 EKtot = 3806.2676 EPtot = -20762.1037 - BOND = 0.0000 ANGLE = 4.2244 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3171.2970 - EELEC = -23937.6251 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 46.1917 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 68000 TIME(PS) = 136.000 TEMP(K) = 295.75 PRESS = 0.0 - Etot = -16947.5348 EKtot = 3814.5689 EPtot = -20762.1037 - BOND = 0.0000 ANGLE = 4.2244 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3171.2970 - EELEC = -23937.6251 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 46.1917 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 474.08 - SC_Etot= 2.1990 SC_EKtot= 1.4131 SC_EPtot = 0.7859 - SC_BOND= 0.6477 SC_ANGLE= 0.0974 SC_DIHED = 0.0408 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 68200 TIME(PS) = 136.400 TEMP(K) = 299.50 PRESS = 0.0 - Etot = -16987.2761 EKtot = 3861.7347 EPtot = -20849.0108 - BOND = 0.0000 ANGLE = 4.7885 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3115.7462 - EELEC = -23969.5455 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.3615 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 68200 TIME(PS) = 136.400 TEMP(K) = 299.49 PRESS = 0.0 - Etot = -16986.2538 EKtot = 3862.7570 EPtot = -20849.0108 - BOND = 0.0000 ANGLE = 4.7885 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3115.7462 - EELEC = -23969.5455 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.3615 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 127.73 - SC_Etot= 0.8303 SC_EKtot= 0.3807 SC_EPtot = 0.4496 - SC_BOND= 0.2198 SC_ANGLE= 0.0499 SC_DIHED = 0.1799 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 68400 TIME(PS) = 136.800 TEMP(K) = 296.45 PRESS = 0.0 - Etot = -16978.9531 EKtot = 3822.4031 EPtot = -20801.3562 - BOND = 0.0000 ANGLE = 6.5261 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3201.7342 - EELEC = -24009.6166 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.1975 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 68400 TIME(PS) = 136.800 TEMP(K) = 297.37 PRESS = 0.0 - Etot = -16965.8542 EKtot = 3835.5020 EPtot = -20801.3562 - BOND = 0.0000 ANGLE = 6.5261 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3201.7342 - EELEC = -24009.6166 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.1975 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 465.90 - SC_Etot= 2.0672 SC_EKtot= 1.3887 SC_EPtot = 0.6784 - SC_BOND= 0.3016 SC_ANGLE= 0.0004 SC_DIHED = 0.3765 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 68600 TIME(PS) = 137.200 TEMP(K) = 300.43 PRESS = 0.0 - Etot = -17005.6916 EKtot = 3873.6664 EPtot = -20879.3581 - BOND = 0.0000 ANGLE = 3.7720 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3241.7908 - EELEC = -24124.9209 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.7114 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 68600 TIME(PS) = 137.200 TEMP(K) = 301.01 PRESS = 0.0 - Etot = -16996.9067 EKtot = 3882.4514 EPtot = -20879.3581 - BOND = 0.0000 ANGLE = 3.7720 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3241.7908 - EELEC = -24124.9209 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.7114 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 1121.43 - SC_Etot= 4.1246 SC_EKtot= 3.3427 SC_EPtot = 0.7818 - SC_BOND= 0.2502 SC_ANGLE= 0.4166 SC_DIHED = 0.1150 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 68800 TIME(PS) = 137.600 TEMP(K) = 301.62 PRESS = 0.0 - Etot = -16994.4354 EKtot = 3889.0617 EPtot = -20883.4971 - BOND = 0.0000 ANGLE = 5.5704 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3087.0780 - EELEC = -23976.1455 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.1459 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 68800 TIME(PS) = 137.600 TEMP(K) = 301.74 PRESS = 0.0 - Etot = -16991.6510 EKtot = 3891.8460 EPtot = -20883.4971 - BOND = 0.0000 ANGLE = 5.5704 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3087.0780 - EELEC = -23976.1455 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.1459 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 442.90 - SC_Etot= 5.7401 SC_EKtot= 1.3202 SC_EPtot = 4.4200 - SC_BOND= 4.1451 SC_ANGLE= 0.1892 SC_DIHED = 0.0857 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 69000 TIME(PS) = 138.000 TEMP(K) = 297.26 PRESS = 0.0 - Etot = -17026.5072 EKtot = 3832.8252 EPtot = -20859.3323 - BOND = 0.0000 ANGLE = 6.2518 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3244.1801 - EELEC = -24109.7642 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.8343 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 69000 TIME(PS) = 138.000 TEMP(K) = 297.23 PRESS = 0.0 - Etot = -17025.7355 EKtot = 3833.5969 EPtot = -20859.3323 - BOND = 0.0000 ANGLE = 6.2518 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3244.1801 - EELEC = -24109.7642 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.8343 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 44.57 - SC_Etot= 2.8591 SC_EKtot= 0.1329 SC_EPtot = 2.7262 - SC_BOND= 1.0880 SC_ANGLE= 1.0367 SC_DIHED = 0.6015 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 69200 TIME(PS) = 138.400 TEMP(K) = 293.04 PRESS = 0.0 - Etot = -16972.7610 EKtot = 3778.4166 EPtot = -20751.1775 - BOND = 0.0000 ANGLE = 4.4521 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3252.7632 - EELEC = -24008.3928 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.4924 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 69200 TIME(PS) = 138.400 TEMP(K) = 293.14 PRESS = 0.0 - Etot = -16970.2643 EKtot = 3780.9132 EPtot = -20751.1775 - BOND = 0.0000 ANGLE = 4.4521 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3252.7632 - EELEC = -24008.3928 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.4924 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 273.74 - SC_Etot= 4.8883 SC_EKtot= 0.8159 SC_EPtot = 4.0723 - SC_BOND= 0.6235 SC_ANGLE= 2.6498 SC_DIHED = 0.7991 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 69400 TIME(PS) = 138.800 TEMP(K) = 306.11 PRESS = 0.0 - Etot = -16932.9835 EKtot = 3946.9033 EPtot = -20879.8868 - BOND = 0.0000 ANGLE = 4.6924 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3129.5623 - EELEC = -24014.1414 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 33.2140 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 69400 TIME(PS) = 138.800 TEMP(K) = 307.27 PRESS = 0.0 - Etot = -16916.7065 EKtot = 3963.1803 EPtot = -20879.8868 - BOND = 0.0000 ANGLE = 4.6924 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3129.5623 - EELEC = -24014.1414 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 33.2140 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 108.64 - SC_Etot= 6.6036 SC_EKtot= 0.3238 SC_EPtot = 6.2798 - SC_BOND= 5.3042 SC_ANGLE= 0.1116 SC_DIHED = 0.8640 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 69600 TIME(PS) = 139.200 TEMP(K) = 300.22 PRESS = 0.0 - Etot = -16944.0623 EKtot = 3871.0125 EPtot = -20815.0748 - BOND = 0.0000 ANGLE = 5.8345 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3079.7431 - EELEC = -23900.6525 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.9039 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 69600 TIME(PS) = 139.200 TEMP(K) = 300.65 PRESS = 0.0 - Etot = -16937.3341 EKtot = 3877.7408 EPtot = -20815.0748 - BOND = 0.0000 ANGLE = 5.8345 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3079.7431 - EELEC = -23900.6525 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.9039 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 176.70 - SC_Etot= 0.9768 SC_EKtot= 0.5267 SC_EPtot = 0.4501 - SC_BOND= 0.2008 SC_ANGLE= 0.2352 SC_DIHED = 0.0141 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 69800 TIME(PS) = 139.600 TEMP(K) = 299.32 PRESS = 0.0 - Etot = -16932.3873 EKtot = 3859.3358 EPtot = -20791.7231 - BOND = 0.0000 ANGLE = 5.8198 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3214.4865 - EELEC = -24012.0294 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 45.8094 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 69800 TIME(PS) = 139.600 TEMP(K) = 299.78 PRESS = 0.0 - Etot = -16925.1882 EKtot = 3866.5348 EPtot = -20791.7231 - BOND = 0.0000 ANGLE = 5.8198 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3214.4865 - EELEC = -24012.0294 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 45.8094 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 266.55 - SC_Etot= 3.9870 SC_EKtot= 0.7945 SC_EPtot = 3.1925 - SC_BOND= 2.9901 SC_ANGLE= 0.0312 SC_DIHED = 0.1712 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 70000 TIME(PS) = 140.000 TEMP(K) = 300.52 PRESS = 0.0 - Etot = -16931.0491 EKtot = 3874.8303 EPtot = -20805.8795 - BOND = 0.0000 ANGLE = 5.4272 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3169.7401 - EELEC = -23981.0468 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.9312 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 70000 TIME(PS) = 140.000 TEMP(K) = 301.00 PRESS = 0.0 - Etot = -16923.6527 EKtot = 3882.2268 EPtot = -20805.8795 - BOND = 0.0000 ANGLE = 5.4272 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3169.7401 - EELEC = -23981.0468 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.9312 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 510.46 - SC_Etot= 20.4387 SC_EKtot= 1.5216 SC_EPtot = 18.9171 - SC_BOND= 16.2649 SC_ANGLE= 2.6397 SC_DIHED = 0.0125 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 70200 TIME(PS) = 140.400 TEMP(K) = 292.87 PRESS = 0.0 - Etot = -16976.9784 EKtot = 3776.2227 EPtot = -20753.2012 - BOND = 0.0000 ANGLE = 4.9215 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3023.1980 - EELEC = -23781.3207 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.2048 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 70200 TIME(PS) = 140.400 TEMP(K) = 292.98 PRESS = 0.0 - Etot = -16974.4104 EKtot = 3778.7908 EPtot = -20753.2012 - BOND = 0.0000 ANGLE = 4.9215 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3023.1980 - EELEC = -23781.3207 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.2048 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 616.79 - SC_Etot= 2.4908 SC_EKtot= 1.8385 SC_EPtot = 0.6522 - SC_BOND= 0.4976 SC_ANGLE= 0.0034 SC_DIHED = 0.1512 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 70400 TIME(PS) = 140.800 TEMP(K) = 291.87 PRESS = 0.0 - Etot = -16901.1450 EKtot = 3763.3483 EPtot = -20664.4933 - BOND = 0.0000 ANGLE = 7.4676 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3060.5327 - EELEC = -23732.4936 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.8024 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 70400 TIME(PS) = 140.800 TEMP(K) = 292.41 PRESS = 0.0 - Etot = -16893.0175 EKtot = 3771.4758 EPtot = -20664.4933 - BOND = 0.0000 ANGLE = 7.4676 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3060.5327 - EELEC = -23732.4936 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.8024 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 226.97 - SC_Etot= 1.8873 SC_EKtot= 0.6766 SC_EPtot = 1.2107 - SC_BOND= 0.0159 SC_ANGLE= 0.2992 SC_DIHED = 0.8955 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 70600 TIME(PS) = 141.200 TEMP(K) = 294.45 PRESS = 0.0 - Etot = -16973.1997 EKtot = 3796.6082 EPtot = -20769.8079 - BOND = 0.0000 ANGLE = 7.8158 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3135.4172 - EELEC = -23913.0409 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.0593 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 70600 TIME(PS) = 141.200 TEMP(K) = 294.70 PRESS = 0.0 - Etot = -16968.8070 EKtot = 3801.0010 EPtot = -20769.8079 - BOND = 0.0000 ANGLE = 7.8158 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3135.4172 - EELEC = -23913.0409 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.0593 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 597.46 - SC_Etot= 5.0510 SC_EKtot= 1.7809 SC_EPtot = 3.2701 - SC_BOND= 2.3588 SC_ANGLE= 0.7827 SC_DIHED = 0.1285 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 70800 TIME(PS) = 141.600 TEMP(K) = 299.77 PRESS = 0.0 - Etot = -16952.1570 EKtot = 3865.1415 EPtot = -20817.2984 - BOND = 0.0000 ANGLE = 8.1078 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3351.6700 - EELEC = -24177.0762 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.4149 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 70800 TIME(PS) = 141.600 TEMP(K) = 300.99 PRESS = 0.0 - Etot = -16935.1417 EKtot = 3882.1567 EPtot = -20817.2984 - BOND = 0.0000 ANGLE = 8.1078 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3351.6700 - EELEC = -24177.0762 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.4149 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 1259.53 - SC_Etot= 6.5674 SC_EKtot= 3.7544 SC_EPtot = 2.8130 - SC_BOND= 0.0036 SC_ANGLE= 2.6308 SC_DIHED = 0.1786 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 71000 TIME(PS) = 142.000 TEMP(K) = 294.66 PRESS = 0.0 - Etot = -17022.1317 EKtot = 3799.3122 EPtot = -20821.4440 - BOND = 0.0000 ANGLE = 5.2267 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3162.5405 - EELEC = -23989.2112 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.8775 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 71000 TIME(PS) = 142.000 TEMP(K) = 295.15 PRESS = 0.0 - Etot = -17014.6543 EKtot = 3806.7897 EPtot = -20821.4440 - BOND = 0.0000 ANGLE = 5.2267 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3162.5405 - EELEC = -23989.2112 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.8775 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 549.34 - SC_Etot= 5.8982 SC_EKtot= 1.6375 SC_EPtot = 4.2608 - SC_BOND= 4.1611 SC_ANGLE= 0.0659 SC_DIHED = 0.0338 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 71200 TIME(PS) = 142.400 TEMP(K) = 295.74 PRESS = 0.0 - Etot = -17000.6390 EKtot = 3813.1898 EPtot = -20813.8288 - BOND = 0.0000 ANGLE = 4.3307 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3031.3068 - EELEC = -23849.4663 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.6348 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 71200 TIME(PS) = 142.400 TEMP(K) = 295.93 PRESS = 0.0 - Etot = -16996.8990 EKtot = 3816.9298 EPtot = -20813.8288 - BOND = 0.0000 ANGLE = 4.3307 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3031.3068 - EELEC = -23849.4663 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.6348 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 128.58 - SC_Etot= 3.6377 SC_EKtot= 0.3833 SC_EPtot = 3.2545 - SC_BOND= 2.4458 SC_ANGLE= 0.5602 SC_DIHED = 0.2484 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 71400 TIME(PS) = 142.800 TEMP(K) = 293.12 PRESS = 0.0 - Etot = -17006.8917 EKtot = 3779.4436 EPtot = -20786.3353 - BOND = 0.0000 ANGLE = 5.0358 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3213.4451 - EELEC = -24004.8162 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.8171 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 71400 TIME(PS) = 142.800 TEMP(K) = 293.76 PRESS = 0.0 - Etot = -16997.3985 EKtot = 3788.9368 EPtot = -20786.3353 - BOND = 0.0000 ANGLE = 5.0358 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3213.4451 - EELEC = -24004.8162 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.8171 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 55.20 - SC_Etot= 2.4435 SC_EKtot= 0.1646 SC_EPtot = 2.2789 - SC_BOND= 1.3624 SC_ANGLE= 0.9056 SC_DIHED = 0.0109 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 71600 TIME(PS) = 143.200 TEMP(K) = 292.56 PRESS = 0.0 - Etot = -16976.1273 EKtot = 3772.2733 EPtot = -20748.4006 - BOND = 0.0000 ANGLE = 4.2299 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3011.0431 - EELEC = -23763.6736 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 33.5026 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 71600 TIME(PS) = 143.200 TEMP(K) = 292.54 PRESS = 0.0 - Etot = -16975.1995 EKtot = 3773.2012 EPtot = -20748.4006 - BOND = 0.0000 ANGLE = 4.2299 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3011.0431 - EELEC = -23763.6736 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 33.5026 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 115.86 - SC_Etot= 1.4307 SC_EKtot= 0.3454 SC_EPtot = 1.0853 - SC_BOND= 0.6116 SC_ANGLE= 0.1048 SC_DIHED = 0.3689 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 71800 TIME(PS) = 143.600 TEMP(K) = 296.95 PRESS = 0.0 - Etot = -16982.2533 EKtot = 3828.8026 EPtot = -20811.0559 - BOND = 0.0000 ANGLE = 3.8401 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3232.0434 - EELEC = -24046.9394 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.5219 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 71800 TIME(PS) = 143.600 TEMP(K) = 297.67 PRESS = 0.0 - Etot = -16971.7532 EKtot = 3839.3027 EPtot = -20811.0559 - BOND = 0.0000 ANGLE = 3.8401 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3232.0434 - EELEC = -24046.9394 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.5219 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 300.22 - SC_Etot= 4.1940 SC_EKtot= 0.8949 SC_EPtot = 3.2991 - SC_BOND= 2.7329 SC_ANGLE= 0.4286 SC_DIHED = 0.1377 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 72000 TIME(PS) = 144.000 TEMP(K) = 303.39 PRESS = 0.0 - Etot = -16905.2820 EKtot = 3911.8488 EPtot = -20817.1308 - BOND = 0.0000 ANGLE = 3.9652 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3242.4382 - EELEC = -24063.5341 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.5162 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 72000 TIME(PS) = 144.000 TEMP(K) = 303.34 PRESS = 0.0 - Etot = -16904.7250 EKtot = 3912.4058 EPtot = -20817.1308 - BOND = 0.0000 ANGLE = 3.9652 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3242.4382 - EELEC = -24063.5341 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.5162 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 43.38 - SC_Etot= 1.0859 SC_EKtot= 0.1293 SC_EPtot = 0.9566 - SC_BOND= 0.9394 SC_ANGLE= 0.0057 SC_DIHED = 0.0114 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 72200 TIME(PS) = 144.400 TEMP(K) = 299.72 PRESS = 0.0 - Etot = -16872.3856 EKtot = 3864.5497 EPtot = -20736.9354 - BOND = 0.0000 ANGLE = 5.2716 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3276.2821 - EELEC = -24018.4891 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.7069 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 72200 TIME(PS) = 144.400 TEMP(K) = 299.76 PRESS = 0.0 - Etot = -16870.7211 EKtot = 3866.2143 EPtot = -20736.9354 - BOND = 0.0000 ANGLE = 5.2716 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3276.2821 - EELEC = -24018.4891 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.7069 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 350.69 - SC_Etot= 1.4473 SC_EKtot= 1.0453 SC_EPtot = 0.4020 - SC_BOND= 0.0003 SC_ANGLE= 0.0785 SC_DIHED = 0.3231 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 72400 TIME(PS) = 144.800 TEMP(K) = 302.43 PRESS = 0.0 - Etot = -16915.7110 EKtot = 3899.4670 EPtot = -20815.1779 - BOND = 0.0000 ANGLE = 5.0143 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3101.6149 - EELEC = -23921.8071 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.2135 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 72400 TIME(PS) = 144.800 TEMP(K) = 303.07 PRESS = 0.0 - Etot = -16906.2322 EKtot = 3908.9457 EPtot = -20815.1779 - BOND = 0.0000 ANGLE = 5.0143 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3101.6149 - EELEC = -23921.8071 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.2135 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 115.52 - SC_Etot= 1.7064 SC_EKtot= 0.3443 SC_EPtot = 1.3621 - SC_BOND= 0.5403 SC_ANGLE= 0.7975 SC_DIHED = 0.0242 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 72600 TIME(PS) = 145.200 TEMP(K) = 304.63 PRESS = 0.0 - Etot = -16824.3161 EKtot = 3927.8541 EPtot = -20752.1701 - BOND = 0.0000 ANGLE = 5.4051 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3209.4067 - EELEC = -23966.9819 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.8367 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 72600 TIME(PS) = 145.200 TEMP(K) = 304.80 PRESS = 0.0 - Etot = -16820.9016 EKtot = 3931.2685 EPtot = -20752.1701 - BOND = 0.0000 ANGLE = 5.4051 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3209.4067 - EELEC = -23966.9819 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.8367 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 518.41 - SC_Etot= 3.4394 SC_EKtot= 1.5453 SC_EPtot = 1.8941 - SC_BOND= 1.2051 SC_ANGLE= 0.2021 SC_DIHED = 0.4868 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 72800 TIME(PS) = 145.600 TEMP(K) = 300.82 PRESS = 0.0 - Etot = -16818.1975 EKtot = 3878.7937 EPtot = -20696.9912 - BOND = 0.0000 ANGLE = 4.0268 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3132.4509 - EELEC = -23833.4689 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.8157 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 72800 TIME(PS) = 145.600 TEMP(K) = 302.43 PRESS = 0.0 - Etot = -16796.2907 EKtot = 3900.7005 EPtot = -20696.9912 - BOND = 0.0000 ANGLE = 4.0268 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3132.4509 - EELEC = -23833.4689 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.8157 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 105.30 - SC_Etot= 2.0624 SC_EKtot= 0.3139 SC_EPtot = 1.7485 - SC_BOND= 0.4858 SC_ANGLE= 0.6766 SC_DIHED = 0.5862 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 73000 TIME(PS) = 146.000 TEMP(K) = 301.85 PRESS = 0.0 - Etot = -16777.0612 EKtot = 3891.9700 EPtot = -20669.0311 - BOND = 0.0000 ANGLE = 6.4827 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3056.3638 - EELEC = -23731.8776 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 36.8034 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 73000 TIME(PS) = 146.000 TEMP(K) = 302.71 PRESS = 0.0 - Etot = -16764.7188 EKtot = 3904.3123 EPtot = -20669.0311 - BOND = 0.0000 ANGLE = 6.4827 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3056.3638 - EELEC = -23731.8776 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 36.8034 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 339.99 - SC_Etot= 6.2090 SC_EKtot= 1.0135 SC_EPtot = 5.1955 - SC_BOND= 5.0529 SC_ANGLE= 0.1126 SC_DIHED = 0.0301 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 73200 TIME(PS) = 146.400 TEMP(K) = 305.56 PRESS = 0.0 - Etot = -16745.7341 EKtot = 3939.8244 EPtot = -20685.5585 - BOND = 0.0000 ANGLE = 7.1332 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3195.4819 - EELEC = -23888.1735 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.0778 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 73200 TIME(PS) = 146.400 TEMP(K) = 306.84 PRESS = 0.0 - Etot = -16727.9449 EKtot = 3957.6136 EPtot = -20685.5585 - BOND = 0.0000 ANGLE = 7.1332 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3195.4819 - EELEC = -23888.1735 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.0778 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 218.10 - SC_Etot= 3.3197 SC_EKtot= 0.6501 SC_EPtot = 2.6696 - SC_BOND= 2.4941 SC_ANGLE= 0.0000 SC_DIHED = 0.1755 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 73400 TIME(PS) = 146.800 TEMP(K) = 304.45 PRESS = 0.0 - Etot = -16732.7022 EKtot = 3925.5368 EPtot = -20658.2390 - BOND = 0.0000 ANGLE = 5.2234 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3212.2293 - EELEC = -23875.6917 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 44.2883 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 73400 TIME(PS) = 146.800 TEMP(K) = 304.54 PRESS = 0.0 - Etot = -16730.3362 EKtot = 3927.9028 EPtot = -20658.2390 - BOND = 0.0000 ANGLE = 5.2234 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3212.2293 - EELEC = -23875.6917 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 44.2883 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 30.70 - SC_Etot= 1.2695 SC_EKtot= 0.0915 SC_EPtot = 1.1780 - SC_BOND= 0.8643 SC_ANGLE= 0.0706 SC_DIHED = 0.2431 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 73600 TIME(PS) = 147.200 TEMP(K) = 304.74 PRESS = 0.0 - Etot = -16801.9301 EKtot = 3929.2207 EPtot = -20731.1508 - BOND = 0.0000 ANGLE = 5.1462 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3165.0077 - EELEC = -23901.3046 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.1706 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 73600 TIME(PS) = 147.200 TEMP(K) = 304.78 PRESS = 0.0 - Etot = -16800.1287 EKtot = 3931.0221 EPtot = -20731.1508 - BOND = 0.0000 ANGLE = 5.1462 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3165.0077 - EELEC = -23901.3046 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.1706 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 115.83 - SC_Etot= 0.9492 SC_EKtot= 0.3453 SC_EPtot = 0.6040 - SC_BOND= 0.3666 SC_ANGLE= 0.0044 SC_DIHED = 0.2330 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 73800 TIME(PS) = 147.600 TEMP(K) = 299.22 PRESS = 0.0 - Etot = -16840.1150 EKtot = 3858.0951 EPtot = -20698.2101 - BOND = 0.0000 ANGLE = 4.2285 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3093.3959 - EELEC = -23795.8345 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.3340 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 73800 TIME(PS) = 147.600 TEMP(K) = 299.27 PRESS = 0.0 - Etot = -16838.2371 EKtot = 3859.9730 EPtot = -20698.2101 - BOND = 0.0000 ANGLE = 4.2285 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3093.3959 - EELEC = -23795.8345 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.3340 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 39.19 - SC_Etot= 1.8880 SC_EKtot= 0.1168 SC_EPtot = 1.7712 - SC_BOND= 1.2215 SC_ANGLE= 0.5452 SC_DIHED = 0.0045 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 74000 TIME(PS) = 148.000 TEMP(K) = 298.34 PRESS = 0.0 - Etot = -16929.7656 EKtot = 3846.7826 EPtot = -20776.5482 - BOND = 0.0000 ANGLE = 4.0609 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3025.1052 - EELEC = -23805.7143 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 46.6040 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 74000 TIME(PS) = 148.000 TEMP(K) = 298.80 PRESS = 0.0 - Etot = -16922.6195 EKtot = 3853.9287 EPtot = -20776.5482 - BOND = 0.0000 ANGLE = 4.0609 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3025.1052 - EELEC = -23805.7143 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 46.6040 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 237.74 - SC_Etot= 1.1171 SC_EKtot= 0.7086 SC_EPtot = 0.4085 - SC_BOND= 0.0988 SC_ANGLE= 0.0871 SC_DIHED = 0.2226 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 74200 TIME(PS) = 148.400 TEMP(K) = 298.10 PRESS = 0.0 - Etot = -16901.0107 EKtot = 3843.6833 EPtot = -20744.6940 - BOND = 0.0000 ANGLE = 4.3399 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3153.1677 - EELEC = -23902.2016 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.5295 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 74200 TIME(PS) = 148.400 TEMP(K) = 298.06 PRESS = 0.0 - Etot = -16900.2963 EKtot = 3844.3977 EPtot = -20744.6940 - BOND = 0.0000 ANGLE = 4.3399 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3153.1677 - EELEC = -23902.2016 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.5295 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 79.55 - SC_Etot= 13.0135 SC_EKtot= 0.2371 SC_EPtot = 12.7764 - SC_BOND= 11.0811 SC_ANGLE= 0.4846 SC_DIHED = 1.2106 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 74400 TIME(PS) = 148.800 TEMP(K) = 299.78 PRESS = 0.0 - Etot = -16927.5776 EKtot = 3865.3074 EPtot = -20792.8851 - BOND = 0.0000 ANGLE = 4.1786 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3000.0176 - EELEC = -23797.0813 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.3736 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 74400 TIME(PS) = 148.800 TEMP(K) = 300.31 PRESS = 0.0 - Etot = -16919.5836 EKtot = 3873.3015 EPtot = -20792.8851 - BOND = 0.0000 ANGLE = 4.1786 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3000.0176 - EELEC = -23797.0813 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.3736 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 281.00 - SC_Etot= 4.9411 SC_EKtot= 0.8376 SC_EPtot = 4.1035 - SC_BOND= 3.2298 SC_ANGLE= 0.0000 SC_DIHED = 0.8737 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 74600 TIME(PS) = 149.200 TEMP(K) = 305.55 PRESS = 0.0 - Etot = -16849.1997 EKtot = 3939.6829 EPtot = -20788.8826 - BOND = 0.0000 ANGLE = 4.8925 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3117.3962 - EELEC = -23911.1713 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 57.7591 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 74600 TIME(PS) = 149.200 TEMP(K) = 306.06 PRESS = 0.0 - Etot = -16841.3332 EKtot = 3947.5494 EPtot = -20788.8826 - BOND = 0.0000 ANGLE = 4.8925 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3117.3962 - EELEC = -23911.1713 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 57.7591 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 79.59 - SC_Etot= 1.7677 SC_EKtot= 0.2373 SC_EPtot = 1.5304 - SC_BOND= 1.1635 SC_ANGLE= 0.3610 SC_DIHED = 0.0060 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 74800 TIME(PS) = 149.600 TEMP(K) = 297.46 PRESS = 0.0 - Etot = -16858.1742 EKtot = 3835.3617 EPtot = -20693.5359 - BOND = 0.0000 ANGLE = 5.1626 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3196.6661 - EELEC = -23895.3646 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.0637 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 74800 TIME(PS) = 149.600 TEMP(K) = 299.15 PRESS = 0.0 - Etot = -16835.1148 EKtot = 3858.4211 EPtot = -20693.5359 - BOND = 0.0000 ANGLE = 5.1626 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3196.6661 - EELEC = -23895.3646 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.0637 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 64.80 - SC_Etot= 1.2598 SC_EKtot= 0.1931 SC_EPtot = 1.0666 - SC_BOND= 0.0213 SC_ANGLE= 0.0849 SC_DIHED = 0.9604 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 75000 TIME(PS) = 150.000 TEMP(K) = 303.92 PRESS = 0.0 - Etot = -16869.9687 EKtot = 3918.7129 EPtot = -20788.6815 - BOND = 0.0000 ANGLE = 3.8086 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3254.1150 - EELEC = -24046.6051 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.5276 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 75000 TIME(PS) = 150.000 TEMP(K) = 304.65 PRESS = 0.0 - Etot = -16859.3740 EKtot = 3929.3075 EPtot = -20788.6815 - BOND = 0.0000 ANGLE = 3.8086 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3254.1150 - EELEC = -24046.6051 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.5276 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 41.67 - SC_Etot= 7.8371 SC_EKtot= 0.1242 SC_EPtot = 7.7128 - SC_BOND= 5.4668 SC_ANGLE= 1.2620 SC_DIHED = 0.9841 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 75200 TIME(PS) = 150.400 TEMP(K) = 294.45 PRESS = 0.0 - Etot = -16928.5820 EKtot = 3796.6126 EPtot = -20725.1945 - BOND = 0.0000 ANGLE = 5.6826 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3236.1936 - EELEC = -23967.0708 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.5243 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 75200 TIME(PS) = 150.400 TEMP(K) = 294.42 PRESS = 0.0 - Etot = -16927.7981 EKtot = 3797.3965 EPtot = -20725.1945 - BOND = 0.0000 ANGLE = 5.6826 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3236.1936 - EELEC = -23967.0708 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.5243 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 159.92 - SC_Etot= 5.8075 SC_EKtot= 0.4767 SC_EPtot = 5.3308 - SC_BOND= 3.4000 SC_ANGLE= 1.0078 SC_DIHED = 0.9230 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 75400 TIME(PS) = 150.800 TEMP(K) = 303.07 PRESS = 0.0 - Etot = -16902.6225 EKtot = 3907.7395 EPtot = -20810.3620 - BOND = 0.0000 ANGLE = 4.7480 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3214.9115 - EELEC = -24030.0215 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.8959 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 75400 TIME(PS) = 150.800 TEMP(K) = 304.08 PRESS = 0.0 - Etot = -16888.4175 EKtot = 3921.9445 EPtot = -20810.3620 - BOND = 0.0000 ANGLE = 4.7480 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3214.9115 - EELEC = -24030.0215 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.8959 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 140.72 - SC_Etot= 3.9901 SC_EKtot= 0.4195 SC_EPtot = 3.5706 - SC_BOND= 2.4720 SC_ANGLE= 1.0727 SC_DIHED = 0.0260 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 75600 TIME(PS) = 151.200 TEMP(K) = 298.52 PRESS = 0.0 - Etot = -16893.1274 EKtot = 3849.0883 EPtot = -20742.2157 - BOND = 0.0000 ANGLE = 4.1134 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3149.5836 - EELEC = -23895.9126 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.7014 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 75600 TIME(PS) = 151.200 TEMP(K) = 299.78 PRESS = 0.0 - Etot = -16875.7203 EKtot = 3866.4954 EPtot = -20742.2157 - BOND = 0.0000 ANGLE = 4.1134 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3149.5836 - EELEC = -23895.9126 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.7014 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 196.31 - SC_Etot= 1.4381 SC_EKtot= 0.5851 SC_EPtot = 0.8530 - SC_BOND= 0.0482 SC_ANGLE= 0.0155 SC_DIHED = 0.7892 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 75800 TIME(PS) = 151.600 TEMP(K) = 297.25 PRESS = 0.0 - Etot = -16861.1728 EKtot = 3832.7177 EPtot = -20693.8906 - BOND = 0.0000 ANGLE = 4.2479 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3166.9253 - EELEC = -23865.0638 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.2047 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 75800 TIME(PS) = 151.600 TEMP(K) = 297.47 PRESS = 0.0 - Etot = -16857.1215 EKtot = 3836.7690 EPtot = -20693.8906 - BOND = 0.0000 ANGLE = 4.2479 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3166.9253 - EELEC = -23865.0638 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.2047 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 82.83 - SC_Etot= 0.7618 SC_EKtot= 0.2469 SC_EPtot = 0.5149 - SC_BOND= 0.0238 SC_ANGLE= 0.0003 SC_DIHED = 0.4908 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 76000 TIME(PS) = 152.000 TEMP(K) = 297.64 PRESS = 0.0 - Etot = -16836.7426 EKtot = 3837.7473 EPtot = -20674.4899 - BOND = 0.0000 ANGLE = 3.5956 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3083.8676 - EELEC = -23761.9530 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.1500 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 76000 TIME(PS) = 152.000 TEMP(K) = 297.88 PRESS = 0.0 - Etot = -16832.4856 EKtot = 3842.0043 EPtot = -20674.4899 - BOND = 0.0000 ANGLE = 3.5956 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3083.8676 - EELEC = -23761.9530 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.1500 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 232.69 - SC_Etot= 1.3035 SC_EKtot= 0.6936 SC_EPtot = 0.6099 - SC_BOND= 0.0207 SC_ANGLE= 0.1332 SC_DIHED = 0.4560 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 76200 TIME(PS) = 152.400 TEMP(K) = 307.33 PRESS = 0.0 - Etot = -16799.0770 EKtot = 3962.7371 EPtot = -20761.8142 - BOND = 0.0000 ANGLE = 4.5731 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3069.3924 - EELEC = -23835.7797 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.9402 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 76200 TIME(PS) = 152.400 TEMP(K) = 308.88 PRESS = 0.0 - Etot = -16777.9351 EKtot = 3983.8791 EPtot = -20761.8142 - BOND = 0.0000 ANGLE = 4.5731 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3069.3924 - EELEC = -23835.7797 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.9402 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 21.33 - SC_Etot= 1.0448 SC_EKtot= 0.0636 SC_EPtot = 0.9813 - SC_BOND= 0.0632 SC_ANGLE= 0.1749 SC_DIHED = 0.7432 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 76400 TIME(PS) = 152.800 TEMP(K) = 298.59 PRESS = 0.0 - Etot = -16884.2412 EKtot = 3849.9686 EPtot = -20734.2098 - BOND = 0.0000 ANGLE = 5.0686 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3112.4692 - EELEC = -23851.7476 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 36.8304 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 76400 TIME(PS) = 152.800 TEMP(K) = 299.48 PRESS = 0.0 - Etot = -16871.5344 EKtot = 3862.6753 EPtot = -20734.2098 - BOND = 0.0000 ANGLE = 5.0686 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3112.4692 - EELEC = -23851.7476 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 36.8304 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 931.17 - SC_Etot= 5.1704 SC_EKtot= 2.7756 SC_EPtot = 2.3948 - SC_BOND= 2.0264 SC_ANGLE= 0.0413 SC_DIHED = 0.3271 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 76600 TIME(PS) = 153.200 TEMP(K) = 303.54 PRESS = 0.0 - Etot = -16824.1402 EKtot = 3913.8349 EPtot = -20737.9750 - BOND = 0.0000 ANGLE = 5.1713 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3166.7599 - EELEC = -23909.9062 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 36.3644 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 76600 TIME(PS) = 153.200 TEMP(K) = 303.99 PRESS = 0.0 - Etot = -16817.1103 EKtot = 3920.8648 EPtot = -20737.9750 - BOND = 0.0000 ANGLE = 5.1713 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3166.7599 - EELEC = -23909.9062 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 36.3644 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 373.71 - SC_Etot= 3.4251 SC_EKtot= 1.1140 SC_EPtot = 2.3112 - SC_BOND= 0.6170 SC_ANGLE= 0.0477 SC_DIHED = 1.6465 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 76800 TIME(PS) = 153.600 TEMP(K) = 300.80 PRESS = 0.0 - Etot = -16776.6273 EKtot = 3878.4458 EPtot = -20655.0730 - BOND = 0.0000 ANGLE = 6.2078 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3104.8237 - EELEC = -23766.1046 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.5083 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 76800 TIME(PS) = 153.600 TEMP(K) = 300.88 PRESS = 0.0 - Etot = -16774.3250 EKtot = 3880.7481 EPtot = -20655.0730 - BOND = 0.0000 ANGLE = 6.2078 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3104.8237 - EELEC = -23766.1046 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.5083 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 63.66 - SC_Etot= 1.5595 SC_EKtot= 0.1898 SC_EPtot = 1.3697 - SC_BOND= 0.2589 SC_ANGLE= 0.1888 SC_DIHED = 0.9220 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 77000 TIME(PS) = 154.000 TEMP(K) = 306.93 PRESS = 0.0 - Etot = -16689.7548 EKtot = 3957.5598 EPtot = -20647.3145 - BOND = 0.0000 ANGLE = 5.6192 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3046.4901 - EELEC = -23699.4238 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.8153 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 77000 TIME(PS) = 154.000 TEMP(K) = 307.00 PRESS = 0.0 - Etot = -16687.6049 EKtot = 3959.7096 EPtot = -20647.3145 - BOND = 0.0000 ANGLE = 5.6192 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3046.4901 - EELEC = -23699.4238 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.8153 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 381.80 - SC_Etot= 4.1264 SC_EKtot= 1.1381 SC_EPtot = 2.9883 - SC_BOND= 2.1159 SC_ANGLE= 0.7522 SC_DIHED = 0.1202 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 77200 TIME(PS) = 154.400 TEMP(K) = 306.72 PRESS = 0.0 - Etot = -16660.9883 EKtot = 3954.8136 EPtot = -20615.8019 - BOND = 0.0000 ANGLE = 7.0155 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3140.4525 - EELEC = -23763.2700 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.4415 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 77200 TIME(PS) = 154.400 TEMP(K) = 306.80 PRESS = 0.0 - Etot = -16658.7034 EKtot = 3957.0985 EPtot = -20615.8019 - BOND = 0.0000 ANGLE = 7.0155 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3140.4525 - EELEC = -23763.2700 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.4415 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 29.68 - SC_Etot= 2.8266 SC_EKtot= 0.0885 SC_EPtot = 2.7382 - SC_BOND= 1.0948 SC_ANGLE= 1.2255 SC_DIHED = 0.4178 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 77400 TIME(PS) = 154.800 TEMP(K) = 303.24 PRESS = 0.0 - Etot = -16660.7434 EKtot = 3909.9520 EPtot = -20570.6954 - BOND = 0.0000 ANGLE = 3.9857 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3158.5361 - EELEC = -23733.2172 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 36.6115 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 77400 TIME(PS) = 154.800 TEMP(K) = 305.40 PRESS = 0.0 - Etot = -16631.6395 EKtot = 3939.0559 EPtot = -20570.6954 - BOND = 0.0000 ANGLE = 3.9857 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3158.5361 - EELEC = -23733.2172 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 36.6115 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 306.24 - SC_Etot= 1.9835 SC_EKtot= 0.9128 SC_EPtot = 1.0707 - SC_BOND= 0.1877 SC_ANGLE= 0.7110 SC_DIHED = 0.1720 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 77600 TIME(PS) = 155.200 TEMP(K) = 305.56 PRESS = 0.0 - Etot = -16732.4413 EKtot = 3939.9181 EPtot = -20672.3594 - BOND = 0.0000 ANGLE = 5.1858 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3087.2114 - EELEC = -23764.7567 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.5543 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 77600 TIME(PS) = 155.200 TEMP(K) = 305.73 PRESS = 0.0 - Etot = -16729.1076 EKtot = 3943.2518 EPtot = -20672.3594 - BOND = 0.0000 ANGLE = 5.1858 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3087.2114 - EELEC = -23764.7567 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.5543 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 624.97 - SC_Etot= 3.9296 SC_EKtot= 1.8629 SC_EPtot = 2.0667 - SC_BOND= 0.2411 SC_ANGLE= 1.1033 SC_DIHED = 0.7223 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 77800 TIME(PS) = 155.600 TEMP(K) = 306.91 PRESS = 0.0 - Etot = -16708.0702 EKtot = 3957.2255 EPtot = -20665.2957 - BOND = 0.0000 ANGLE = 3.7051 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2998.3997 - EELEC = -23667.4005 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.2078 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 77800 TIME(PS) = 155.600 TEMP(K) = 308.19 PRESS = 0.0 - Etot = -16690.2990 EKtot = 3974.9967 EPtot = -20665.2957 - BOND = 0.0000 ANGLE = 3.7051 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2998.3997 - EELEC = -23667.4005 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.2078 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 365.35 - SC_Etot= 5.7417 SC_EKtot= 1.0890 SC_EPtot = 4.6527 - SC_BOND= 1.4181 SC_ANGLE= 3.1612 SC_DIHED = 0.0733 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 78000 TIME(PS) = 156.000 TEMP(K) = 309.09 PRESS = 0.0 - Etot = -16673.6943 EKtot = 3985.3395 EPtot = -20659.0338 - BOND = 0.0000 ANGLE = 5.8329 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3120.6173 - EELEC = -23785.4840 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.7443 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 78000 TIME(PS) = 156.000 TEMP(K) = 309.08 PRESS = 0.0 - Etot = -16672.6189 EKtot = 3986.4148 EPtot = -20659.0338 - BOND = 0.0000 ANGLE = 5.8329 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3120.6173 - EELEC = -23785.4840 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.7443 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 228.72 - SC_Etot= 3.0759 SC_EKtot= 0.6818 SC_EPtot = 2.3942 - SC_BOND= 1.1394 SC_ANGLE= 0.6745 SC_DIHED = 0.5802 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 78200 TIME(PS) = 156.400 TEMP(K) = 313.10 PRESS = 0.0 - Etot = -16673.0894 EKtot = 4037.0916 EPtot = -20710.1810 - BOND = 0.0000 ANGLE = 3.7039 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3073.7129 - EELEC = -23787.5978 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 47.6160 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 78200 TIME(PS) = 156.400 TEMP(K) = 314.21 PRESS = 0.0 - Etot = -16657.4840 EKtot = 4052.6969 EPtot = -20710.1810 - BOND = 0.0000 ANGLE = 3.7039 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3073.7129 - EELEC = -23787.5978 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 47.6160 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 174.80 - SC_Etot= 2.7459 SC_EKtot= 0.5210 SC_EPtot = 2.2249 - SC_BOND= 0.2189 SC_ANGLE= 0.2056 SC_DIHED = 1.8004 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 78400 TIME(PS) = 156.800 TEMP(K) = 302.99 PRESS = 0.0 - Etot = -16820.0121 EKtot = 3906.6794 EPtot = -20726.6915 - BOND = 0.0000 ANGLE = 5.9158 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3033.1112 - EELEC = -23765.7185 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.4528 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 78400 TIME(PS) = 156.800 TEMP(K) = 303.05 PRESS = 0.0 - Etot = -16818.0550 EKtot = 3908.6365 EPtot = -20726.6915 - BOND = 0.0000 ANGLE = 5.9158 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3033.1112 - EELEC = -23765.7185 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.4528 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 109.00 - SC_Etot= 3.3963 SC_EKtot= 0.3249 SC_EPtot = 3.0714 - SC_BOND= 1.2954 SC_ANGLE= 0.4088 SC_DIHED = 1.3673 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 78600 TIME(PS) = 157.200 TEMP(K) = 297.65 PRESS = 0.0 - Etot = -16846.8590 EKtot = 3837.8456 EPtot = -20684.7046 - BOND = 0.0000 ANGLE = 4.5141 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3153.3868 - EELEC = -23842.6056 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.1876 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 78600 TIME(PS) = 157.200 TEMP(K) = 298.17 PRESS = 0.0 - Etot = -16838.9486 EKtot = 3845.7560 EPtot = -20684.7046 - BOND = 0.0000 ANGLE = 4.5141 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3153.3868 - EELEC = -23842.6056 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.1876 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 246.94 - SC_Etot= 5.0254 SC_EKtot= 0.7361 SC_EPtot = 4.2893 - SC_BOND= 4.2404 SC_ANGLE= 0.0219 SC_DIHED = 0.0270 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 78800 TIME(PS) = 157.600 TEMP(K) = 306.83 PRESS = 0.0 - Etot = -16784.2585 EKtot = 3956.2712 EPtot = -20740.5297 - BOND = 0.0000 ANGLE = 4.1932 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3105.2573 - EELEC = -23849.9802 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.1544 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 78800 TIME(PS) = 157.600 TEMP(K) = 307.17 PRESS = 0.0 - Etot = -16778.7497 EKtot = 3961.7800 EPtot = -20740.5297 - BOND = 0.0000 ANGLE = 4.1932 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3105.2573 - EELEC = -23849.9802 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.1544 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 301.76 - SC_Etot= 2.4086 SC_EKtot= 0.8995 SC_EPtot = 1.5091 - SC_BOND= 0.4460 SC_ANGLE= 0.1033 SC_DIHED = 0.9598 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 79000 TIME(PS) = 158.000 TEMP(K) = 299.61 PRESS = 0.0 - Etot = -16871.0599 EKtot = 3863.1256 EPtot = -20734.1856 - BOND = 0.0000 ANGLE = 4.3917 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3157.2228 - EELEC = -23895.8000 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.3508 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 79000 TIME(PS) = 158.000 TEMP(K) = 300.57 PRESS = 0.0 - Etot = -16857.5090 EKtot = 3876.6766 EPtot = -20734.1856 - BOND = 0.0000 ANGLE = 4.3917 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3157.2228 - EELEC = -23895.8000 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.3508 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 389.65 - SC_Etot= 3.0935 SC_EKtot= 1.1615 SC_EPtot = 1.9320 - SC_BOND= 1.8253 SC_ANGLE= 0.0956 SC_DIHED = 0.0111 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 79200 TIME(PS) = 158.400 TEMP(K) = 297.33 PRESS = 0.0 - Etot = -16880.6883 EKtot = 3833.8027 EPtot = -20714.4911 - BOND = 0.0000 ANGLE = 7.3034 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3003.1944 - EELEC = -23724.9888 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 46.4251 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 79200 TIME(PS) = 158.400 TEMP(K) = 298.50 PRESS = 0.0 - Etot = -16864.4944 EKtot = 3849.9967 EPtot = -20714.4911 - BOND = 0.0000 ANGLE = 7.3034 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3003.1944 - EELEC = -23724.9888 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 46.4251 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 302.91 - SC_Etot= 5.2240 SC_EKtot= 0.9029 SC_EPtot = 4.3211 - SC_BOND= 2.4527 SC_ANGLE= 1.5715 SC_DIHED = 0.2969 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 79400 TIME(PS) = 158.800 TEMP(K) = 304.19 PRESS = 0.0 - Etot = -16877.7261 EKtot = 3922.1589 EPtot = -20799.8851 - BOND = 0.0000 ANGLE = 4.4933 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3203.4324 - EELEC = -24007.8108 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.5445 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 79400 TIME(PS) = 158.800 TEMP(K) = 304.86 PRESS = 0.0 - Etot = -16867.8322 EKtot = 3932.0529 EPtot = -20799.8851 - BOND = 0.0000 ANGLE = 4.4933 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3203.4324 - EELEC = -24007.8108 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.5445 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 53.90 - SC_Etot= 5.1423 SC_EKtot= 0.1607 SC_EPtot = 4.9817 - SC_BOND= 4.9712 SC_ANGLE= 0.0011 SC_DIHED = 0.0093 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 79600 TIME(PS) = 159.200 TEMP(K) = 300.13 PRESS = 0.0 - Etot = -16894.6511 EKtot = 3869.9042 EPtot = -20764.5553 - BOND = 0.0000 ANGLE = 3.9550 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3179.2884 - EELEC = -23947.7986 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.9367 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 79600 TIME(PS) = 159.200 TEMP(K) = 301.92 PRESS = 0.0 - Etot = -16870.4749 EKtot = 3894.0804 EPtot = -20764.5553 - BOND = 0.0000 ANGLE = 3.9550 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3179.2884 - EELEC = -23947.7986 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.9367 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 419.24 - SC_Etot= 7.7073 SC_EKtot= 1.2497 SC_EPtot = 6.4576 - SC_BOND= 5.4703 SC_ANGLE= 0.7591 SC_DIHED = 0.2281 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 79800 TIME(PS) = 159.600 TEMP(K) = 302.54 PRESS = 0.0 - Etot = -16872.2314 EKtot = 3900.9680 EPtot = -20773.1994 - BOND = 0.0000 ANGLE = 7.5176 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3207.3839 - EELEC = -23988.1008 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.3365 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 79800 TIME(PS) = 159.600 TEMP(K) = 303.00 PRESS = 0.0 - Etot = -16865.1151 EKtot = 3908.0843 EPtot = -20773.1994 - BOND = 0.0000 ANGLE = 7.5176 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3207.3839 - EELEC = -23988.1008 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.3365 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 187.19 - SC_Etot= 6.8431 SC_EKtot= 0.5580 SC_EPtot = 6.2851 - SC_BOND= 5.9320 SC_ANGLE= 0.3262 SC_DIHED = 0.0269 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 80000 TIME(PS) = 160.000 TEMP(K) = 303.40 PRESS = 0.0 - Etot = -16868.6297 EKtot = 3912.0306 EPtot = -20780.6603 - BOND = 0.0000 ANGLE = 6.9892 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3185.1592 - EELEC = -23972.8088 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 34.4300 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 80000 TIME(PS) = 160.000 TEMP(K) = 306.31 PRESS = 0.0 - Etot = -16829.8537 EKtot = 3950.8066 EPtot = -20780.6603 - BOND = 0.0000 ANGLE = 6.9892 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3185.1592 - EELEC = -23972.8088 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 34.4300 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 66.69 - SC_Etot= 0.3108 SC_EKtot= 0.1988 SC_EPtot = 0.1120 - SC_BOND= 0.0193 SC_ANGLE= 0.0819 SC_DIHED = 0.0108 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 80200 TIME(PS) = 160.400 TEMP(K) = 297.58 PRESS = 0.0 - Etot = -16918.9840 EKtot = 3836.9511 EPtot = -20755.9351 - BOND = 0.0000 ANGLE = 4.6053 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3136.2582 - EELEC = -23896.7986 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.0385 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 80200 TIME(PS) = 160.400 TEMP(K) = 298.10 PRESS = 0.0 - Etot = -16911.0609 EKtot = 3844.8743 EPtot = -20755.9351 - BOND = 0.0000 ANGLE = 4.6053 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3136.2582 - EELEC = -23896.7986 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.0385 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 482.06 - SC_Etot= 4.2453 SC_EKtot= 1.4369 SC_EPtot = 2.8083 - SC_BOND= 2.7616 SC_ANGLE= 0.0001 SC_DIHED = 0.0467 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 80400 TIME(PS) = 160.800 TEMP(K) = 300.61 PRESS = 0.0 - Etot = -16874.4766 EKtot = 3876.0661 EPtot = -20750.5426 - BOND = 0.0000 ANGLE = 4.5031 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3113.1484 - EELEC = -23868.1942 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.1916 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 80400 TIME(PS) = 160.800 TEMP(K) = 301.66 PRESS = 0.0 - Etot = -16859.7891 EKtot = 3890.7536 EPtot = -20750.5426 - BOND = 0.0000 ANGLE = 4.5031 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3113.1484 - EELEC = -23868.1942 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.1916 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 445.19 - SC_Etot= 4.2846 SC_EKtot= 1.3270 SC_EPtot = 2.9576 - SC_BOND= 2.7769 SC_ANGLE= 0.0005 SC_DIHED = 0.1802 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 80600 TIME(PS) = 161.200 TEMP(K) = 294.82 PRESS = 0.0 - Etot = -16922.2311 EKtot = 3801.4319 EPtot = -20723.6630 - BOND = 0.0000 ANGLE = 4.6143 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3096.6537 - EELEC = -23824.9310 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.4426 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 80600 TIME(PS) = 161.200 TEMP(K) = 295.25 PRESS = 0.0 - Etot = -16915.6089 EKtot = 3808.0540 EPtot = -20723.6630 - BOND = 0.0000 ANGLE = 4.6143 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3096.6537 - EELEC = -23824.9310 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.4426 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 157.13 - SC_Etot= 10.4507 SC_EKtot= 0.4684 SC_EPtot = 9.9823 - SC_BOND= 8.6712 SC_ANGLE= 1.2613 SC_DIHED = 0.0499 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 80800 TIME(PS) = 161.600 TEMP(K) = 293.47 PRESS = 0.0 - Etot = -16937.9197 EKtot = 3783.9696 EPtot = -20721.8893 - BOND = 0.0000 ANGLE = 4.0130 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3082.1400 - EELEC = -23808.0423 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.8044 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 80800 TIME(PS) = 161.600 TEMP(K) = 295.85 PRESS = 0.0 - Etot = -16906.0086 EKtot = 3815.8807 EPtot = -20721.8893 - BOND = 0.0000 ANGLE = 4.0130 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3082.1400 - EELEC = -23808.0423 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.8044 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 468.81 - SC_Etot= 8.7296 SC_EKtot= 1.3974 SC_EPtot = 7.3322 - SC_BOND= 6.7654 SC_ANGLE= 0.4911 SC_DIHED = 0.0757 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 81000 TIME(PS) = 162.000 TEMP(K) = 301.50 PRESS = 0.0 - Etot = -16826.8387 EKtot = 3887.5728 EPtot = -20714.4115 - BOND = 0.0000 ANGLE = 4.6203 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3187.6182 - EELEC = -23906.6500 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 46.9692 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 81000 TIME(PS) = 162.000 TEMP(K) = 302.04 PRESS = 0.0 - Etot = -16818.8001 EKtot = 3895.6114 EPtot = -20714.4115 - BOND = 0.0000 ANGLE = 4.6203 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3187.6182 - EELEC = -23906.6500 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 46.9692 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 214.63 - SC_Etot= 15.5899 SC_EKtot= 0.6398 SC_EPtot = 14.9502 - SC_BOND= 14.4035 SC_ANGLE= 0.4557 SC_DIHED = 0.0909 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 81200 TIME(PS) = 162.400 TEMP(K) = 298.24 PRESS = 0.0 - Etot = -16891.1213 EKtot = 3845.4490 EPtot = -20736.5702 - BOND = 0.0000 ANGLE = 5.1419 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3130.4916 - EELEC = -23872.2037 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.8975 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 81200 TIME(PS) = 162.400 TEMP(K) = 299.16 PRESS = 0.0 - Etot = -16878.0809 EKtot = 3858.4894 EPtot = -20736.5702 - BOND = 0.0000 ANGLE = 5.1419 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3130.4916 - EELEC = -23872.2037 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.8975 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 174.76 - SC_Etot= 6.2466 SC_EKtot= 0.5209 SC_EPtot = 5.7256 - SC_BOND= 5.3514 SC_ANGLE= 0.0163 SC_DIHED = 0.3579 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 81400 TIME(PS) = 162.800 TEMP(K) = 296.90 PRESS = 0.0 - Etot = -17008.4547 EKtot = 3828.1388 EPtot = -20836.5935 - BOND = 0.0000 ANGLE = 6.0542 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3118.2071 - EELEC = -23960.8548 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 35.4004 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 81400 TIME(PS) = 162.800 TEMP(K) = 298.67 PRESS = 0.0 - Etot = -16984.3759 EKtot = 3852.2176 EPtot = -20836.5935 - BOND = 0.0000 ANGLE = 6.0542 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3118.2071 - EELEC = -23960.8548 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 35.4004 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 929.23 - SC_Etot= 10.6424 SC_EKtot= 2.7698 SC_EPtot = 7.8726 - SC_BOND= 7.3733 SC_ANGLE= 0.0176 SC_DIHED = 0.4816 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 81600 TIME(PS) = 163.200 TEMP(K) = 298.83 PRESS = 0.0 - Etot = -16942.5613 EKtot = 3853.0850 EPtot = -20795.6463 - BOND = 0.0000 ANGLE = 6.8089 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3159.0720 - EELEC = -23961.5272 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.9464 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 81600 TIME(PS) = 163.200 TEMP(K) = 299.35 PRESS = 0.0 - Etot = -16934.7083 EKtot = 3860.9380 EPtot = -20795.6463 - BOND = 0.0000 ANGLE = 6.8089 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3159.0720 - EELEC = -23961.5272 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.9464 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 148.97 - SC_Etot= 4.1635 SC_EKtot= 0.4440 SC_EPtot = 3.7194 - SC_BOND= 3.0480 SC_ANGLE= 0.3912 SC_DIHED = 0.2802 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 81800 TIME(PS) = 163.600 TEMP(K) = 297.61 PRESS = 0.0 - Etot = -16955.5655 EKtot = 3837.3736 EPtot = -20792.9391 - BOND = 0.0000 ANGLE = 6.0112 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3073.3234 - EELEC = -23872.2737 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.3872 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 81800 TIME(PS) = 163.600 TEMP(K) = 297.99 PRESS = 0.0 - Etot = -16949.5173 EKtot = 3843.4218 EPtot = -20792.9391 - BOND = 0.0000 ANGLE = 6.0112 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3073.3234 - EELEC = -23872.2737 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.3872 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 578.22 - SC_Etot= 5.8299 SC_EKtot= 1.7235 SC_EPtot = 4.1064 - SC_BOND= 3.4832 SC_ANGLE= 0.5338 SC_DIHED = 0.0893 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 82000 TIME(PS) = 164.000 TEMP(K) = 300.39 PRESS = 0.0 - Etot = -16926.4526 EKtot = 3873.1630 EPtot = -20799.6156 - BOND = 0.0000 ANGLE = 4.8701 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3130.9337 - EELEC = -23935.4194 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.7028 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 82000 TIME(PS) = 164.000 TEMP(K) = 300.82 PRESS = 0.0 - Etot = -16919.7292 EKtot = 3879.8865 EPtot = -20799.6156 - BOND = 0.0000 ANGLE = 4.8701 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3130.9337 - EELEC = -23935.4194 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.7028 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 633.82 - SC_Etot= 5.5345 SC_EKtot= 1.8893 SC_EPtot = 3.6453 - SC_BOND= 2.9848 SC_ANGLE= 0.2860 SC_DIHED = 0.3745 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 82200 TIME(PS) = 164.400 TEMP(K) = 300.31 PRESS = 0.0 - Etot = -16903.3336 EKtot = 3872.1849 EPtot = -20775.5186 - BOND = 0.0000 ANGLE = 5.7628 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3191.3993 - EELEC = -23972.6807 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 45.2544 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 82200 TIME(PS) = 164.400 TEMP(K) = 301.26 PRESS = 0.0 - Etot = -16889.8647 EKtot = 3885.6539 EPtot = -20775.5186 - BOND = 0.0000 ANGLE = 5.7628 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3191.3993 - EELEC = -23972.6807 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 45.2544 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 161.86 - SC_Etot= 2.0890 SC_EKtot= 0.4825 SC_EPtot = 1.6065 - SC_BOND= 1.1433 SC_ANGLE= 0.2704 SC_DIHED = 0.1928 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 82400 TIME(PS) = 164.800 TEMP(K) = 300.23 PRESS = 0.0 - Etot = -16951.4229 EKtot = 3871.0725 EPtot = -20822.4954 - BOND = 0.0000 ANGLE = 4.2277 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3078.4095 - EELEC = -23905.1327 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.1507 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 82400 TIME(PS) = 164.800 TEMP(K) = 302.12 PRESS = 0.0 - Etot = -16925.7376 EKtot = 3896.7578 EPtot = -20822.4954 - BOND = 0.0000 ANGLE = 4.2277 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3078.4095 - EELEC = -23905.1327 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.1507 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 406.01 - SC_Etot= 1.7213 SC_EKtot= 1.2102 SC_EPtot = 0.5110 - SC_BOND= 0.0388 SC_ANGLE= 0.3287 SC_DIHED = 0.1435 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 82600 TIME(PS) = 165.200 TEMP(K) = 295.26 PRESS = 0.0 - Etot = -17016.9591 EKtot = 3807.1084 EPtot = -20824.0675 - BOND = 0.0000 ANGLE = 5.5551 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3096.3927 - EELEC = -23926.0153 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 36.8017 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 82600 TIME(PS) = 165.200 TEMP(K) = 298.10 PRESS = 0.0 - Etot = -16979.1646 EKtot = 3844.9029 EPtot = -20824.0675 - BOND = 0.0000 ANGLE = 5.5551 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3096.3927 - EELEC = -23926.0153 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 36.8017 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 124.66 - SC_Etot= 3.3911 SC_EKtot= 0.3716 SC_EPtot = 3.0195 - SC_BOND= 2.1051 SC_ANGLE= 0.0006 SC_DIHED = 0.9138 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 82800 TIME(PS) = 165.600 TEMP(K) = 296.50 PRESS = 0.0 - Etot = -17042.8978 EKtot = 3823.0485 EPtot = -20865.9463 - BOND = 0.0000 ANGLE = 7.1446 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3299.5794 - EELEC = -24172.6702 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.3558 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 82800 TIME(PS) = 165.600 TEMP(K) = 296.64 PRESS = 0.0 - Etot = -17039.9854 EKtot = 3825.9609 EPtot = -20865.9463 - BOND = 0.0000 ANGLE = 7.1446 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3299.5794 - EELEC = -24172.6702 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.3558 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 193.40 - SC_Etot= 1.8139 SC_EKtot= 0.5765 SC_EPtot = 1.2374 - SC_BOND= 0.8363 SC_ANGLE= 0.3563 SC_DIHED = 0.0448 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 83000 TIME(PS) = 166.000 TEMP(K) = 293.22 PRESS = 0.0 - Etot = -17009.6956 EKtot = 3780.7876 EPtot = -20790.4832 - BOND = 0.0000 ANGLE = 4.5838 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3136.4941 - EELEC = -23931.5611 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 44.5038 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 83000 TIME(PS) = 166.000 TEMP(K) = 294.42 PRESS = 0.0 - Etot = -16993.1080 EKtot = 3797.3753 EPtot = -20790.4832 - BOND = 0.0000 ANGLE = 4.5838 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3136.4941 - EELEC = -23931.5611 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 44.5038 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 207.37 - SC_Etot= 1.8194 SC_EKtot= 0.6181 SC_EPtot = 1.2012 - SC_BOND= 1.1284 SC_ANGLE= 0.0071 SC_DIHED = 0.0657 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 83200 TIME(PS) = 166.400 TEMP(K) = 296.63 PRESS = 0.0 - Etot = -16895.1486 EKtot = 3824.7521 EPtot = -20719.9007 - BOND = 0.0000 ANGLE = 4.2939 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3140.1708 - EELEC = -23864.3654 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 51.6282 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 83200 TIME(PS) = 166.400 TEMP(K) = 297.29 PRESS = 0.0 - Etot = -16885.5154 EKtot = 3834.3853 EPtot = -20719.9007 - BOND = 0.0000 ANGLE = 4.2939 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3140.1708 - EELEC = -23864.3654 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 51.6282 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 169.02 - SC_Etot= 1.2758 SC_EKtot= 0.5038 SC_EPtot = 0.7719 - SC_BOND= 0.0070 SC_ANGLE= 0.2384 SC_DIHED = 0.5265 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 83400 TIME(PS) = 166.800 TEMP(K) = 300.39 PRESS = 0.0 - Etot = -16803.3369 EKtot = 3873.1638 EPtot = -20676.5007 - BOND = 0.0000 ANGLE = 5.8711 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3092.6164 - EELEC = -23774.9882 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.8084 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 83400 TIME(PS) = 166.800 TEMP(K) = 300.77 PRESS = 0.0 - Etot = -16797.1946 EKtot = 3879.3061 EPtot = -20676.5007 - BOND = 0.0000 ANGLE = 5.8711 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3092.6164 - EELEC = -23774.9882 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.8084 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 21.43 - SC_Etot= 2.2935 SC_EKtot= 0.0639 SC_EPtot = 2.2297 - SC_BOND= 1.3177 SC_ANGLE= 0.0050 SC_DIHED = 0.9069 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 83600 TIME(PS) = 167.200 TEMP(K) = 298.18 PRESS = 0.0 - Etot = -16766.5615 EKtot = 3844.7262 EPtot = -20611.2877 - BOND = 0.0000 ANGLE = 4.4917 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3062.7884 - EELEC = -23678.5678 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.3497 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 83600 TIME(PS) = 167.200 TEMP(K) = 298.61 PRESS = 0.0 - Etot = -16759.7968 EKtot = 3851.4909 EPtot = -20611.2877 - BOND = 0.0000 ANGLE = 4.4917 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3062.7884 - EELEC = -23678.5678 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.3497 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 217.16 - SC_Etot= 5.9955 SC_EKtot= 0.6473 SC_EPtot = 5.3482 - SC_BOND= 5.3198 SC_ANGLE= 0.0042 SC_DIHED = 0.0242 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 83800 TIME(PS) = 167.600 TEMP(K) = 300.78 PRESS = 0.0 - Etot = -16714.2285 EKtot = 3878.1835 EPtot = -20592.4120 - BOND = 0.0000 ANGLE = 5.1132 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3129.2798 - EELEC = -23726.8050 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 46.3383 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 83800 TIME(PS) = 167.600 TEMP(K) = 301.13 PRESS = 0.0 - Etot = -16708.5081 EKtot = 3883.9039 EPtot = -20592.4120 - BOND = 0.0000 ANGLE = 5.1132 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3129.2798 - EELEC = -23726.8050 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 46.3383 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 44.60 - SC_Etot= 1.4112 SC_EKtot= 0.1330 SC_EPtot = 1.2783 - SC_BOND= 0.5891 SC_ANGLE= 0.6619 SC_DIHED = 0.0272 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 84000 TIME(PS) = 168.000 TEMP(K) = 300.96 PRESS = 0.0 - Etot = -16679.0922 EKtot = 3880.4902 EPtot = -20559.5824 - BOND = 0.0000 ANGLE = 4.6850 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3140.0456 - EELEC = -23704.3130 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.8751 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 84000 TIME(PS) = 168.000 TEMP(K) = 302.01 PRESS = 0.0 - Etot = -16664.2646 EKtot = 3895.3179 EPtot = -20559.5824 - BOND = 0.0000 ANGLE = 4.6850 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3140.0456 - EELEC = -23704.3130 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.8751 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 399.97 - SC_Etot= 4.4481 SC_EKtot= 1.1922 SC_EPtot = 3.2559 - SC_BOND= 2.4405 SC_ANGLE= 0.8022 SC_DIHED = 0.0132 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 84200 TIME(PS) = 168.400 TEMP(K) = 303.01 PRESS = 0.0 - Etot = -16693.2943 EKtot = 3907.0230 EPtot = -20600.3173 - BOND = 0.0000 ANGLE = 5.2816 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2979.5680 - EELEC = -23585.1669 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.3396 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 84200 TIME(PS) = 168.400 TEMP(K) = 303.87 PRESS = 0.0 - Etot = -16680.9912 EKtot = 3919.3261 EPtot = -20600.3173 - BOND = 0.0000 ANGLE = 5.2816 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2979.5680 - EELEC = -23585.1669 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.3396 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 474.22 - SC_Etot= 4.9811 SC_EKtot= 1.4136 SC_EPtot = 3.5675 - SC_BOND= 2.5188 SC_ANGLE= 0.4472 SC_DIHED = 0.6016 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 84400 TIME(PS) = 168.800 TEMP(K) = 305.54 PRESS = 0.0 - Etot = -16756.2023 EKtot = 3939.5635 EPtot = -20695.7658 - BOND = 0.0000 ANGLE = 7.1089 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3186.6664 - EELEC = -23889.5411 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 52.5299 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 84400 TIME(PS) = 168.800 TEMP(K) = 305.91 PRESS = 0.0 - Etot = -16750.2275 EKtot = 3945.5383 EPtot = -20695.7658 - BOND = 0.0000 ANGLE = 7.1089 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3186.6664 - EELEC = -23889.5411 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 52.5299 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 347.30 - SC_Etot= 4.8864 SC_EKtot= 1.0352 SC_EPtot = 3.8511 - SC_BOND= 2.7386 SC_ANGLE= 0.0012 SC_DIHED = 1.1113 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 84600 TIME(PS) = 169.200 TEMP(K) = 296.10 PRESS = 0.0 - Etot = -16803.9987 EKtot = 3817.9325 EPtot = -20621.9312 - BOND = 0.0000 ANGLE = 4.1263 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3126.7249 - EELEC = -23752.7824 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.7947 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 84600 TIME(PS) = 169.200 TEMP(K) = 300.00 PRESS = 0.0 - Etot = -16752.5356 EKtot = 3869.3957 EPtot = -20621.9312 - BOND = 0.0000 ANGLE = 4.1263 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3126.7249 - EELEC = -23752.7824 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.7947 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 661.82 - SC_Etot= 7.2159 SC_EKtot= 1.9727 SC_EPtot = 5.2432 - SC_BOND= 4.8721 SC_ANGLE= 0.0749 SC_DIHED = 0.2962 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 84800 TIME(PS) = 169.600 TEMP(K) = 300.35 PRESS = 0.0 - Etot = -16795.5310 EKtot = 3872.6575 EPtot = -20668.1885 - BOND = 0.0000 ANGLE = 7.7621 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3080.7084 - EELEC = -23756.6590 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 47.1117 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 84800 TIME(PS) = 169.600 TEMP(K) = 300.50 PRESS = 0.0 - Etot = -16792.3608 EKtot = 3875.8276 EPtot = -20668.1885 - BOND = 0.0000 ANGLE = 7.7621 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3080.7084 - EELEC = -23756.6590 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 47.1117 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 426.80 - SC_Etot= 2.7469 SC_EKtot= 1.2722 SC_EPtot = 1.4748 - SC_BOND= 1.0649 SC_ANGLE= 0.0078 SC_DIHED = 0.4021 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 85000 TIME(PS) = 170.000 TEMP(K) = 299.48 PRESS = 0.0 - Etot = -16755.2879 EKtot = 3861.4095 EPtot = -20616.6973 - BOND = 0.0000 ANGLE = 7.2829 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3082.5789 - EELEC = -23706.5592 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 34.8353 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 85000 TIME(PS) = 170.000 TEMP(K) = 300.18 PRESS = 0.0 - Etot = -16744.9997 EKtot = 3871.6976 EPtot = -20616.6973 - BOND = 0.0000 ANGLE = 7.2829 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3082.5789 - EELEC = -23706.5592 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 34.8353 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 132.68 - SC_Etot= 7.3838 SC_EKtot= 0.3955 SC_EPtot = 6.9883 - SC_BOND= 5.5109 SC_ANGLE= 1.0759 SC_DIHED = 0.4015 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 85200 TIME(PS) = 170.400 TEMP(K) = 303.51 PRESS = 0.0 - Etot = -16782.5861 EKtot = 3913.4524 EPtot = -20696.0386 - BOND = 0.0000 ANGLE = 5.8290 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3196.3452 - EELEC = -23898.2127 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.4370 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 85200 TIME(PS) = 170.400 TEMP(K) = 304.50 PRESS = 0.0 - Etot = -16768.6015 EKtot = 3927.4371 EPtot = -20696.0386 - BOND = 0.0000 ANGLE = 5.8290 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3196.3452 - EELEC = -23898.2127 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.4370 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 84.24 - SC_Etot= 14.2914 SC_EKtot= 0.2511 SC_EPtot = 14.0403 - SC_BOND= 13.5044 SC_ANGLE= 0.0025 SC_DIHED = 0.5334 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 85400 TIME(PS) = 170.800 TEMP(K) = 302.76 PRESS = 0.0 - Etot = -16827.4673 EKtot = 3903.7464 EPtot = -20731.2137 - BOND = 0.0000 ANGLE = 7.1762 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3131.7443 - EELEC = -23870.1342 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 36.8123 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 85400 TIME(PS) = 170.800 TEMP(K) = 303.55 PRESS = 0.0 - Etot = -16816.1158 EKtot = 3915.0979 EPtot = -20731.2137 - BOND = 0.0000 ANGLE = 7.1762 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3131.7443 - EELEC = -23870.1342 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 36.8123 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 500.82 - SC_Etot= 2.2229 SC_EKtot= 1.4928 SC_EPtot = 0.7300 - SC_BOND= 0.4675 SC_ANGLE= 0.0000 SC_DIHED = 0.2625 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 85600 TIME(PS) = 171.200 TEMP(K) = 303.80 PRESS = 0.0 - Etot = -16860.1844 EKtot = 3917.1621 EPtot = -20777.3465 - BOND = 0.0000 ANGLE = 4.7461 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3114.1242 - EELEC = -23896.2168 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.3798 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 85600 TIME(PS) = 171.200 TEMP(K) = 304.00 PRESS = 0.0 - Etot = -16856.3545 EKtot = 3920.9920 EPtot = -20777.3465 - BOND = 0.0000 ANGLE = 4.7461 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3114.1242 - EELEC = -23896.2168 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.3798 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 473.93 - SC_Etot= 10.5694 SC_EKtot= 1.4127 SC_EPtot = 9.1567 - SC_BOND= 7.9525 SC_ANGLE= 0.6985 SC_DIHED = 0.5057 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 85800 TIME(PS) = 171.600 TEMP(K) = 305.74 PRESS = 0.0 - Etot = -16844.3366 EKtot = 3942.1954 EPtot = -20786.5320 - BOND = 0.0000 ANGLE = 3.5090 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3030.7242 - EELEC = -23820.7652 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.2492 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 85800 TIME(PS) = 171.600 TEMP(K) = 306.95 PRESS = 0.0 - Etot = -16827.5665 EKtot = 3958.9655 EPtot = -20786.5320 - BOND = 0.0000 ANGLE = 3.5090 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3030.7242 - EELEC = -23820.7652 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.2492 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 291.23 - SC_Etot= 1.9343 SC_EKtot= 0.8681 SC_EPtot = 1.0662 - SC_BOND= 0.6834 SC_ANGLE= 0.3790 SC_DIHED = 0.0038 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 86000 TIME(PS) = 172.000 TEMP(K) = 299.22 PRESS = 0.0 - Etot = -16906.1959 EKtot = 3858.1422 EPtot = -20764.3381 - BOND = 0.0000 ANGLE = 3.6401 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3174.0845 - EELEC = -23942.0627 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.5484 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 86000 TIME(PS) = 172.000 TEMP(K) = 300.05 PRESS = 0.0 - Etot = -16894.3243 EKtot = 3870.0138 EPtot = -20764.3381 - BOND = 0.0000 ANGLE = 3.6401 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3174.0845 - EELEC = -23942.0627 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.5484 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 103.11 - SC_Etot= 0.8631 SC_EKtot= 0.3073 SC_EPtot = 0.5558 - SC_BOND= 0.0000 SC_ANGLE= 0.1814 SC_DIHED = 0.3744 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 86200 TIME(PS) = 172.400 TEMP(K) = 298.07 PRESS = 0.0 - Etot = -16884.9156 EKtot = 3843.3418 EPtot = -20728.2574 - BOND = 0.0000 ANGLE = 5.5096 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3086.9037 - EELEC = -23820.6708 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.4693 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 86200 TIME(PS) = 172.400 TEMP(K) = 298.39 PRESS = 0.0 - Etot = -16879.6227 EKtot = 3848.6348 EPtot = -20728.2574 - BOND = 0.0000 ANGLE = 5.5096 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3086.9037 - EELEC = -23820.6708 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.4693 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 44.30 - SC_Etot= 4.7371 SC_EKtot= 0.1321 SC_EPtot = 4.6051 - SC_BOND= 4.5296 SC_ANGLE= 0.0577 SC_DIHED = 0.0178 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 86400 TIME(PS) = 172.800 TEMP(K) = 298.21 PRESS = 0.0 - Etot = -16827.0572 EKtot = 3845.0588 EPtot = -20672.1160 - BOND = 0.0000 ANGLE = 5.1196 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3098.1720 - EELEC = -23775.4076 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 44.9435 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 86400 TIME(PS) = 172.800 TEMP(K) = 298.40 PRESS = 0.0 - Etot = -16823.4338 EKtot = 3848.6821 EPtot = -20672.1160 - BOND = 0.0000 ANGLE = 5.1196 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3098.1720 - EELEC = -23775.4076 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 44.9435 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 85.01 - SC_Etot= 0.7987 SC_EKtot= 0.2534 SC_EPtot = 0.5453 - SC_BOND= 0.4310 SC_ANGLE= 0.0352 SC_DIHED = 0.0791 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 86600 TIME(PS) = 173.200 TEMP(K) = 297.08 PRESS = 0.0 - Etot = -16881.2991 EKtot = 3830.4586 EPtot = -20711.7577 - BOND = 0.0000 ANGLE = 4.8692 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3187.1736 - EELEC = -23903.8005 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.6775 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 86600 TIME(PS) = 173.200 TEMP(K) = 298.21 PRESS = 0.0 - Etot = -16865.4811 EKtot = 3846.2766 EPtot = -20711.7577 - BOND = 0.0000 ANGLE = 4.8692 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3187.1736 - EELEC = -23903.8005 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.6775 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 336.90 - SC_Etot= 2.8300 SC_EKtot= 1.0042 SC_EPtot = 1.8258 - SC_BOND= 0.0489 SC_ANGLE= 1.4585 SC_DIHED = 0.3184 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 86800 TIME(PS) = 173.600 TEMP(K) = 297.95 PRESS = 0.0 - Etot = -16828.7379 EKtot = 3841.7998 EPtot = -20670.5377 - BOND = 0.0000 ANGLE = 4.9752 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3124.3014 - EELEC = -23799.8143 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 45.3607 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 86800 TIME(PS) = 173.600 TEMP(K) = 298.80 PRESS = 0.0 - Etot = -16816.6063 EKtot = 3853.9314 EPtot = -20670.5377 - BOND = 0.0000 ANGLE = 4.9752 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3124.3014 - EELEC = -23799.8143 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 45.3607 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 523.34 - SC_Etot= 6.2957 SC_EKtot= 1.5600 SC_EPtot = 4.7357 - SC_BOND= 4.1098 SC_ANGLE= 0.0018 SC_DIHED = 0.6241 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 87000 TIME(PS) = 174.000 TEMP(K) = 303.81 PRESS = 0.0 - Etot = -16918.0698 EKtot = 3917.2721 EPtot = -20835.3419 - BOND = 0.0000 ANGLE = 4.9667 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3169.4131 - EELEC = -24009.7216 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.7344 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 87000 TIME(PS) = 174.000 TEMP(K) = 305.58 PRESS = 0.0 - Etot = -16893.9997 EKtot = 3941.3422 EPtot = -20835.3419 - BOND = 0.0000 ANGLE = 4.9667 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3169.4131 - EELEC = -24009.7216 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.7344 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 59.31 - SC_Etot= 1.5165 SC_EKtot= 0.1768 SC_EPtot = 1.3397 - SC_BOND= 0.9974 SC_ANGLE= 0.2847 SC_DIHED = 0.0577 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 87200 TIME(PS) = 174.400 TEMP(K) = 302.02 PRESS = 0.0 - Etot = -16854.8641 EKtot = 3894.1741 EPtot = -20749.0382 - BOND = 0.0000 ANGLE = 8.6294 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3098.8915 - EELEC = -23856.5591 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.0023 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 87200 TIME(PS) = 174.400 TEMP(K) = 302.34 PRESS = 0.0 - Etot = -16849.4696 EKtot = 3899.5685 EPtot = -20749.0382 - BOND = 0.0000 ANGLE = 8.6294 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3098.8915 - EELEC = -23856.5591 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.0023 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 350.11 - SC_Etot= 22.6353 SC_EKtot= 1.0436 SC_EPtot = 21.5917 - SC_BOND= 18.8909 SC_ANGLE= 2.6814 SC_DIHED = 0.0194 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 87400 TIME(PS) = 174.800 TEMP(K) = 293.23 PRESS = 0.0 - Etot = -16940.1099 EKtot = 3780.9267 EPtot = -20721.0366 - BOND = 0.0000 ANGLE = 6.7709 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3174.5038 - EELEC = -23902.3113 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.1658 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 87400 TIME(PS) = 174.800 TEMP(K) = 293.99 PRESS = 0.0 - Etot = -16929.1769 EKtot = 3791.8597 EPtot = -20721.0366 - BOND = 0.0000 ANGLE = 6.7709 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3174.5038 - EELEC = -23902.3113 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.1658 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 293.24 - SC_Etot= 3.3209 SC_EKtot= 0.8741 SC_EPtot = 2.4469 - SC_BOND= 2.1525 SC_ANGLE= 0.1013 SC_DIHED = 0.1931 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 87600 TIME(PS) = 175.200 TEMP(K) = 301.58 PRESS = 0.0 - Etot = -16842.4328 EKtot = 3888.5103 EPtot = -20730.9431 - BOND = 0.0000 ANGLE = 5.0275 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3100.3916 - EELEC = -23836.3621 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 35.9340 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 87600 TIME(PS) = 175.200 TEMP(K) = 302.20 PRESS = 0.0 - Etot = -16833.1858 EKtot = 3897.7573 EPtot = -20730.9431 - BOND = 0.0000 ANGLE = 5.0275 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3100.3916 - EELEC = -23836.3621 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 35.9340 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 223.02 - SC_Etot= 1.0526 SC_EKtot= 0.6648 SC_EPtot = 0.3878 - SC_BOND= 0.1297 SC_ANGLE= 0.0012 SC_DIHED = 0.2570 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 87800 TIME(PS) = 175.600 TEMP(K) = 301.15 PRESS = 0.0 - Etot = -16872.6191 EKtot = 3882.9431 EPtot = -20755.5622 - BOND = 0.0000 ANGLE = 4.6190 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3129.7466 - EELEC = -23889.9278 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.1487 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 87800 TIME(PS) = 175.600 TEMP(K) = 302.49 PRESS = 0.0 - Etot = -16854.0647 EKtot = 3901.4975 EPtot = -20755.5622 - BOND = 0.0000 ANGLE = 4.6190 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3129.7466 - EELEC = -23889.9278 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.1487 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 74.51 - SC_Etot= 1.4881 SC_EKtot= 0.2221 SC_EPtot = 1.2660 - SC_BOND= 0.9714 SC_ANGLE= 0.2303 SC_DIHED = 0.0642 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 88000 TIME(PS) = 176.000 TEMP(K) = 299.01 PRESS = 0.0 - Etot = -16898.9652 EKtot = 3855.4435 EPtot = -20754.4088 - BOND = 0.0000 ANGLE = 9.2681 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3180.7947 - EELEC = -23944.4715 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 50.1837 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 88000 TIME(PS) = 176.000 TEMP(K) = 299.25 PRESS = 0.0 - Etot = -16894.6743 EKtot = 3859.7345 EPtot = -20754.4088 - BOND = 0.0000 ANGLE = 9.2681 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3180.7947 - EELEC = -23944.4715 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 50.1837 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 373.08 - SC_Etot= 4.5938 SC_EKtot= 1.1121 SC_EPtot = 3.4818 - SC_BOND= 3.2115 SC_ANGLE= 0.2298 SC_DIHED = 0.0404 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 88200 TIME(PS) = 176.400 TEMP(K) = 300.82 PRESS = 0.0 - Etot = -16909.5514 EKtot = 3878.7633 EPtot = -20788.3148 - BOND = 0.0000 ANGLE = 4.9812 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3263.9632 - EELEC = -24057.2592 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.6320 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 88200 TIME(PS) = 176.400 TEMP(K) = 301.54 PRESS = 0.0 - Etot = -16899.0681 EKtot = 3889.2467 EPtot = -20788.3148 - BOND = 0.0000 ANGLE = 4.9812 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3263.9632 - EELEC = -24057.2592 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.6320 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 140.80 - SC_Etot= 2.9201 SC_EKtot= 0.4197 SC_EPtot = 2.5003 - SC_BOND= 2.2519 SC_ANGLE= 0.0120 SC_DIHED = 0.2364 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 88400 TIME(PS) = 176.800 TEMP(K) = 295.87 PRESS = 0.0 - Etot = -16899.3344 EKtot = 3814.9201 EPtot = -20714.2545 - BOND = 0.0000 ANGLE = 3.7032 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3267.3614 - EELEC = -23985.3191 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.0000 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 88400 TIME(PS) = 176.800 TEMP(K) = 296.24 PRESS = 0.0 - Etot = -16893.3292 EKtot = 3820.9253 EPtot = -20714.2545 - BOND = 0.0000 ANGLE = 3.7032 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3267.3614 - EELEC = -23985.3191 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.0000 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 508.59 - SC_Etot= 2.9977 SC_EKtot= 1.5160 SC_EPtot = 1.4817 - SC_BOND= 1.2252 SC_ANGLE= 0.1713 SC_DIHED = 0.0853 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 88600 TIME(PS) = 177.200 TEMP(K) = 295.76 PRESS = 0.0 - Etot = -16982.3813 EKtot = 3813.5000 EPtot = -20795.8813 - BOND = 0.0000 ANGLE = 4.9545 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3060.8332 - EELEC = -23861.6690 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.5509 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 88600 TIME(PS) = 177.200 TEMP(K) = 295.92 PRESS = 0.0 - Etot = -16979.2005 EKtot = 3816.6808 EPtot = -20795.8813 - BOND = 0.0000 ANGLE = 4.9545 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3060.8332 - EELEC = -23861.6690 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.5509 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 369.67 - SC_Etot= 2.6689 SC_EKtot= 1.1019 SC_EPtot = 1.5670 - SC_BOND= 0.6044 SC_ANGLE= 0.9535 SC_DIHED = 0.0091 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 88800 TIME(PS) = 177.600 TEMP(K) = 290.18 PRESS = 0.0 - Etot = -17012.7504 EKtot = 3741.5096 EPtot = -20754.2600 - BOND = 0.0000 ANGLE = 5.1235 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3071.8735 - EELEC = -23831.2570 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.3832 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 88800 TIME(PS) = 177.600 TEMP(K) = 290.28 PRESS = 0.0 - Etot = -17010.2031 EKtot = 3744.0569 EPtot = -20754.2600 - BOND = 0.0000 ANGLE = 5.1235 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3071.8735 - EELEC = -23831.2570 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.3832 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 62.85 - SC_Etot= 0.9488 SC_EKtot= 0.1873 SC_EPtot = 0.7614 - SC_BOND= 0.3633 SC_ANGLE= 0.3392 SC_DIHED = 0.0589 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 89000 TIME(PS) = 178.000 TEMP(K) = 298.68 PRESS = 0.0 - Etot = -16896.3681 EKtot = 3851.1847 EPtot = -20747.5528 - BOND = 0.0000 ANGLE = 4.5818 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3090.3865 - EELEC = -23842.5211 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.2220 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 89000 TIME(PS) = 178.000 TEMP(K) = 298.70 PRESS = 0.0 - Etot = -16894.9371 EKtot = 3852.6157 EPtot = -20747.5528 - BOND = 0.0000 ANGLE = 4.5818 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3090.3865 - EELEC = -23842.5211 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.2220 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 27.36 - SC_Etot= 4.6511 SC_EKtot= 0.0815 SC_EPtot = 4.5695 - SC_BOND= 3.1253 SC_ANGLE= 0.9547 SC_DIHED = 0.4895 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 89200 TIME(PS) = 178.400 TEMP(K) = 300.10 PRESS = 0.0 - Etot = -16805.2526 EKtot = 3869.5147 EPtot = -20674.7673 - BOND = 0.0000 ANGLE = 4.9863 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3185.0956 - EELEC = -23864.8492 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.4035 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 89200 TIME(PS) = 178.400 TEMP(K) = 300.33 PRESS = 0.0 - Etot = -16801.1815 EKtot = 3873.5857 EPtot = -20674.7673 - BOND = 0.0000 ANGLE = 4.9863 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3185.0956 - EELEC = -23864.8492 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.4035 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 35.43 - SC_Etot= 0.5709 SC_EKtot= 0.1056 SC_EPtot = 0.4653 - SC_BOND= 0.0384 SC_ANGLE= 0.3864 SC_DIHED = 0.0405 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 89400 TIME(PS) = 178.800 TEMP(K) = 297.94 PRESS = 0.0 - Etot = -16842.7650 EKtot = 3841.5879 EPtot = -20684.3528 - BOND = 0.0000 ANGLE = 4.7030 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3241.5293 - EELEC = -23930.5852 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.7572 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 89400 TIME(PS) = 178.800 TEMP(K) = 298.02 PRESS = 0.0 - Etot = -16840.4857 EKtot = 3843.8671 EPtot = -20684.3528 - BOND = 0.0000 ANGLE = 4.7030 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3241.5293 - EELEC = -23930.5852 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.7572 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 19.79 - SC_Etot= 0.3261 SC_EKtot= 0.0590 SC_EPtot = 0.2671 - SC_BOND= 0.2366 SC_ANGLE= 0.0141 SC_DIHED = 0.0164 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 89600 TIME(PS) = 179.200 TEMP(K) = 304.59 PRESS = 0.0 - Etot = -16820.8742 EKtot = 3927.3671 EPtot = -20748.2414 - BOND = 0.0000 ANGLE = 5.9146 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3176.2954 - EELEC = -23930.4514 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.4372 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 89600 TIME(PS) = 179.200 TEMP(K) = 306.20 PRESS = 0.0 - Etot = -16798.9352 EKtot = 3949.3062 EPtot = -20748.2414 - BOND = 0.0000 ANGLE = 5.9146 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3176.2954 - EELEC = -23930.4514 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.4372 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 195.21 - SC_Etot= 3.4801 SC_EKtot= 0.5819 SC_EPtot = 2.8982 - SC_BOND= 0.7742 SC_ANGLE= 1.5924 SC_DIHED = 0.5316 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 89800 TIME(PS) = 179.600 TEMP(K) = 307.62 PRESS = 0.0 - Etot = -16751.0841 EKtot = 3966.3836 EPtot = -20717.4677 - BOND = 0.0000 ANGLE = 3.9124 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3046.1236 - EELEC = -23767.5037 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.9049 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 89800 TIME(PS) = 179.600 TEMP(K) = 307.95 PRESS = 0.0 - Etot = -16745.6078 EKtot = 3971.8599 EPtot = -20717.4677 - BOND = 0.0000 ANGLE = 3.9124 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3046.1236 - EELEC = -23767.5037 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.9049 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 330.64 - SC_Etot= 2.2007 SC_EKtot= 0.9856 SC_EPtot = 1.2151 - SC_BOND= 0.6525 SC_ANGLE= 0.4493 SC_DIHED = 0.1133 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 90000 TIME(PS) = 180.000 TEMP(K) = 298.70 PRESS = 0.0 - Etot = -16817.6835 EKtot = 3851.3720 EPtot = -20669.0555 - BOND = 0.0000 ANGLE = 4.5402 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3166.4583 - EELEC = -23840.0541 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.8637 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 90000 TIME(PS) = 180.000 TEMP(K) = 298.88 PRESS = 0.0 - Etot = -16814.1095 EKtot = 3854.9460 EPtot = -20669.0555 - BOND = 0.0000 ANGLE = 4.5402 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3166.4583 - EELEC = -23840.0541 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.8637 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 174.75 - SC_Etot= 2.1849 SC_EKtot= 0.5209 SC_EPtot = 1.6641 - SC_BOND= 1.6196 SC_ANGLE= 0.0118 SC_DIHED = 0.0326 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 90200 TIME(PS) = 180.400 TEMP(K) = 304.38 PRESS = 0.0 - Etot = -16905.3501 EKtot = 3924.5829 EPtot = -20829.9330 - BOND = 0.0000 ANGLE = 4.1080 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3101.2915 - EELEC = -23935.3325 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.1243 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 90200 TIME(PS) = 180.400 TEMP(K) = 304.42 PRESS = 0.0 - Etot = -16903.5661 EKtot = 3926.3668 EPtot = -20829.9330 - BOND = 0.0000 ANGLE = 4.1080 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3101.2915 - EELEC = -23935.3325 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.1243 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 301.32 - SC_Etot= 7.2753 SC_EKtot= 0.8982 SC_EPtot = 6.3772 - SC_BOND= 6.0182 SC_ANGLE= 0.1747 SC_DIHED = 0.1843 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 90400 TIME(PS) = 180.800 TEMP(K) = 302.44 PRESS = 0.0 - Etot = -16921.3876 EKtot = 3899.6729 EPtot = -20821.0606 - BOND = 0.0000 ANGLE = 4.3641 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3176.6405 - EELEC = -24002.0652 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.9036 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 90400 TIME(PS) = 180.800 TEMP(K) = 302.75 PRESS = 0.0 - Etot = -16916.1749 EKtot = 3904.8857 EPtot = -20821.0606 - BOND = 0.0000 ANGLE = 4.3641 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3176.6405 - EELEC = -24002.0652 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.9036 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 218.66 - SC_Etot= 1.6075 SC_EKtot= 0.6518 SC_EPtot = 0.9557 - SC_BOND= 0.0036 SC_ANGLE= 0.8920 SC_DIHED = 0.0600 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 90600 TIME(PS) = 181.200 TEMP(K) = 297.46 PRESS = 0.0 - Etot = -16941.3229 EKtot = 3835.4631 EPtot = -20776.7861 - BOND = 0.0000 ANGLE = 3.7510 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3254.2254 - EELEC = -24034.7625 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.0619 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 90600 TIME(PS) = 181.200 TEMP(K) = 298.62 PRESS = 0.0 - Etot = -16925.2423 EKtot = 3851.5437 EPtot = -20776.7861 - BOND = 0.0000 ANGLE = 3.7510 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3254.2254 - EELEC = -24034.7625 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.0619 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 233.79 - SC_Etot= 2.8290 SC_EKtot= 0.6969 SC_EPtot = 2.1322 - SC_BOND= 0.8371 SC_ANGLE= 0.0045 SC_DIHED = 1.2906 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 90800 TIME(PS) = 181.600 TEMP(K) = 297.72 PRESS = 0.0 - Etot = -16962.1625 EKtot = 3838.7143 EPtot = -20800.8768 - BOND = 0.0000 ANGLE = 6.2953 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3199.4518 - EELEC = -24006.6239 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.1759 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 90800 TIME(PS) = 181.600 TEMP(K) = 298.04 PRESS = 0.0 - Etot = -16956.7398 EKtot = 3844.1370 EPtot = -20800.8768 - BOND = 0.0000 ANGLE = 6.2953 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3199.4518 - EELEC = -24006.6239 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.1759 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 495.12 - SC_Etot= 20.4208 SC_EKtot= 1.4758 SC_EPtot = 18.9450 - SC_BOND= 14.8081 SC_ANGLE= 2.5842 SC_DIHED = 1.5526 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 91000 TIME(PS) = 182.000 TEMP(K) = 302.12 PRESS = 0.0 - Etot = -17002.4690 EKtot = 3895.4398 EPtot = -20897.9088 - BOND = 0.0000 ANGLE = 6.1624 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3254.2368 - EELEC = -24158.3079 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.2145 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 91000 TIME(PS) = 182.000 TEMP(K) = 302.39 PRESS = 0.0 - Etot = -16997.7320 EKtot = 3900.1768 EPtot = -20897.9088 - BOND = 0.0000 ANGLE = 6.1624 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3254.2368 - EELEC = -24158.3079 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.2145 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 713.50 - SC_Etot= 3.8917 SC_EKtot= 2.1268 SC_EPtot = 1.7649 - SC_BOND= 0.7384 SC_ANGLE= 1.0236 SC_DIHED = 0.0029 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 91200 TIME(PS) = 182.400 TEMP(K) = 301.30 PRESS = 0.0 - Etot = -16802.3586 EKtot = 3884.9299 EPtot = -20687.2885 - BOND = 0.0000 ANGLE = 6.6539 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3124.8634 - EELEC = -23818.8057 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.0211 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 91200 TIME(PS) = 182.400 TEMP(K) = 302.28 PRESS = 0.0 - Etot = -16788.4841 EKtot = 3898.8044 EPtot = -20687.2885 - BOND = 0.0000 ANGLE = 6.6539 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3124.8634 - EELEC = -23818.8057 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.0211 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 94.23 - SC_Etot= 3.4005 SC_EKtot= 0.2809 SC_EPtot = 3.1196 - SC_BOND= 1.4650 SC_ANGLE= 0.7007 SC_DIHED = 0.9539 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 91400 TIME(PS) = 182.800 TEMP(K) = 306.43 PRESS = 0.0 - Etot = -16756.4261 EKtot = 3951.0796 EPtot = -20707.5057 - BOND = 0.0000 ANGLE = 3.8805 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3078.6680 - EELEC = -23790.0542 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.8764 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 91400 TIME(PS) = 182.800 TEMP(K) = 308.96 PRESS = 0.0 - Etot = -16722.5269 EKtot = 3984.9788 EPtot = -20707.5057 - BOND = 0.0000 ANGLE = 3.8805 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3078.6680 - EELEC = -23790.0542 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.8764 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 867.97 - SC_Etot= 9.5887 SC_EKtot= 2.5872 SC_EPtot = 7.0015 - SC_BOND= 6.6259 SC_ANGLE= 0.3692 SC_DIHED = 0.0064 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 91600 TIME(PS) = 183.200 TEMP(K) = 303.09 PRESS = 0.0 - Etot = -16758.6234 EKtot = 3907.9588 EPtot = -20666.5823 - BOND = 0.0000 ANGLE = 3.8318 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3158.1863 - EELEC = -23828.6004 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 44.7873 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 91600 TIME(PS) = 183.200 TEMP(K) = 303.32 PRESS = 0.0 - Etot = -16754.3770 EKtot = 3912.2053 EPtot = -20666.5823 - BOND = 0.0000 ANGLE = 3.8318 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3158.1863 - EELEC = -23828.6004 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 44.7873 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 747.01 - SC_Etot= 5.1432 SC_EKtot= 2.2267 SC_EPtot = 2.9165 - SC_BOND= 2.8560 SC_ANGLE= 0.0071 SC_DIHED = 0.0534 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 91800 TIME(PS) = 183.600 TEMP(K) = 306.68 PRESS = 0.0 - Etot = -16681.2300 EKtot = 3954.2946 EPtot = -20635.5246 - BOND = 0.0000 ANGLE = 4.8453 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3229.4688 - EELEC = -23869.8387 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.6356 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 91800 TIME(PS) = 183.600 TEMP(K) = 307.52 PRESS = 0.0 - Etot = -16669.1417 EKtot = 3966.3829 EPtot = -20635.5246 - BOND = 0.0000 ANGLE = 4.8453 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3229.4688 - EELEC = -23869.8387 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.6356 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 336.40 - SC_Etot= 4.6015 SC_EKtot= 1.0027 SC_EPtot = 3.5988 - SC_BOND= 2.0398 SC_ANGLE= 0.0360 SC_DIHED = 1.5229 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 92000 TIME(PS) = 184.000 TEMP(K) = 304.05 PRESS = 0.0 - Etot = -16767.6406 EKtot = 3920.4346 EPtot = -20688.0752 - BOND = 0.0000 ANGLE = 7.1815 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3140.0899 - EELEC = -23835.3466 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.1797 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 92000 TIME(PS) = 184.000 TEMP(K) = 304.24 PRESS = 0.0 - Etot = -16763.9684 EKtot = 3924.1068 EPtot = -20688.0752 - BOND = 0.0000 ANGLE = 7.1815 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3140.0899 - EELEC = -23835.3466 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.1797 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 307.56 - SC_Etot= 15.1742 SC_EKtot= 0.9168 SC_EPtot = 14.2574 - SC_BOND= 9.0386 SC_ANGLE= 5.1866 SC_DIHED = 0.0322 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 92200 TIME(PS) = 184.400 TEMP(K) = 310.40 PRESS = 0.0 - Etot = -16716.0235 EKtot = 4002.2133 EPtot = -20718.2368 - BOND = 0.0000 ANGLE = 7.1862 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3153.2555 - EELEC = -23878.6784 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.8169 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 92200 TIME(PS) = 184.400 TEMP(K) = 312.14 PRESS = 0.0 - Etot = -16692.3000 EKtot = 4025.9368 EPtot = -20718.2368 - BOND = 0.0000 ANGLE = 7.1862 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3153.2555 - EELEC = -23878.6784 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.8169 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 269.26 - SC_Etot= 3.9064 SC_EKtot= 0.8026 SC_EPtot = 3.1038 - SC_BOND= 2.2670 SC_ANGLE= 0.8340 SC_DIHED = 0.0027 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 92400 TIME(PS) = 184.800 TEMP(K) = 303.88 PRESS = 0.0 - Etot = -16756.5262 EKtot = 3918.1850 EPtot = -20674.7111 - BOND = 0.0000 ANGLE = 5.6571 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3061.4147 - EELEC = -23741.7829 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.3311 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 92400 TIME(PS) = 184.800 TEMP(K) = 304.67 PRESS = 0.0 - Etot = -16745.1733 EKtot = 3929.5378 EPtot = -20674.7111 - BOND = 0.0000 ANGLE = 5.6571 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3061.4147 - EELEC = -23741.7829 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.3311 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 130.67 - SC_Etot= 2.3320 SC_EKtot= 0.3895 SC_EPtot = 1.9425 - SC_BOND= 1.1161 SC_ANGLE= 0.3971 SC_DIHED = 0.4293 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 92600 TIME(PS) = 185.200 TEMP(K) = 302.40 PRESS = 0.0 - Etot = -16827.0139 EKtot = 3899.1425 EPtot = -20726.1564 - BOND = 0.0000 ANGLE = 3.9114 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3147.2422 - EELEC = -23877.3101 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.9913 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 92600 TIME(PS) = 185.200 TEMP(K) = 302.89 PRESS = 0.0 - Etot = -16819.4968 EKtot = 3906.6596 EPtot = -20726.1564 - BOND = 0.0000 ANGLE = 3.9114 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3147.2422 - EELEC = -23877.3101 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.9913 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 135.80 - SC_Etot= 12.4167 SC_EKtot= 0.4048 SC_EPtot = 12.0119 - SC_BOND= 10.3448 SC_ANGLE= 0.8993 SC_DIHED = 0.7678 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 92800 TIME(PS) = 185.600 TEMP(K) = 298.07 PRESS = 0.0 - Etot = -16855.7281 EKtot = 3843.2233 EPtot = -20698.9514 - BOND = 0.0000 ANGLE = 3.9332 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3236.9164 - EELEC = -23939.8011 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.9888 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 92800 TIME(PS) = 185.600 TEMP(K) = 298.43 PRESS = 0.0 - Etot = -16849.7966 EKtot = 3849.1548 EPtot = -20698.9514 - BOND = 0.0000 ANGLE = 3.9332 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3236.9164 - EELEC = -23939.8011 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.9888 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 1014.54 - SC_Etot= 4.0663 SC_EKtot= 3.0241 SC_EPtot = 1.0422 - SC_BOND= 0.0488 SC_ANGLE= 0.8361 SC_DIHED = 0.1573 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 93000 TIME(PS) = 186.000 TEMP(K) = 298.80 PRESS = 0.0 - Etot = -16971.9323 EKtot = 3852.7088 EPtot = -20824.6411 - BOND = 0.0000 ANGLE = 4.5006 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3176.2736 - EELEC = -24005.4152 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.7509 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 93000 TIME(PS) = 186.000 TEMP(K) = 299.35 PRESS = 0.0 - Etot = -16963.6378 EKtot = 3861.0033 EPtot = -20824.6411 - BOND = 0.0000 ANGLE = 4.5006 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3176.2736 - EELEC = -24005.4152 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.7509 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 352.43 - SC_Etot= 18.8459 SC_EKtot= 1.0505 SC_EPtot = 17.7954 - SC_BOND= 16.7450 SC_ANGLE= 0.9107 SC_DIHED = 0.1397 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 93200 TIME(PS) = 186.400 TEMP(K) = 296.91 PRESS = 0.0 - Etot = -16900.7209 EKtot = 3828.3658 EPtot = -20729.0867 - BOND = 0.0000 ANGLE = 5.1638 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3095.2648 - EELEC = -23829.5153 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 46.7898 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 93200 TIME(PS) = 186.400 TEMP(K) = 297.26 PRESS = 0.0 - Etot = -16895.0373 EKtot = 3834.0494 EPtot = -20729.0867 - BOND = 0.0000 ANGLE = 5.1638 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3095.2648 - EELEC = -23829.5153 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 46.7898 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 149.94 - SC_Etot= 16.8907 SC_EKtot= 0.4469 SC_EPtot = 16.4437 - SC_BOND= 13.4290 SC_ANGLE= 1.6826 SC_DIHED = 1.3322 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 93400 TIME(PS) = 186.800 TEMP(K) = 297.89 PRESS = 0.0 - Etot = -16870.8913 EKtot = 3840.9514 EPtot = -20711.8426 - BOND = 0.0000 ANGLE = 3.6770 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2958.3951 - EELEC = -23673.9148 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.7508 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 93400 TIME(PS) = 186.800 TEMP(K) = 299.30 PRESS = 0.0 - Etot = -16851.4833 EKtot = 3860.3593 EPtot = -20711.8426 - BOND = 0.0000 ANGLE = 3.6770 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2958.3951 - EELEC = -23673.9148 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.7508 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 232.01 - SC_Etot= 24.1526 SC_EKtot= 0.6916 SC_EPtot = 23.4611 - SC_BOND= 17.8070 SC_ANGLE= 5.1505 SC_DIHED = 0.5036 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 93600 TIME(PS) = 187.200 TEMP(K) = 298.94 PRESS = 0.0 - Etot = -16872.3776 EKtot = 3854.4797 EPtot = -20726.8573 - BOND = 0.0000 ANGLE = 5.3168 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3075.7579 - EELEC = -23807.9320 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.4822 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 93600 TIME(PS) = 187.200 TEMP(K) = 299.01 PRESS = 0.0 - Etot = -16870.2841 EKtot = 3856.5731 EPtot = -20726.8573 - BOND = 0.0000 ANGLE = 5.3168 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3075.7579 - EELEC = -23807.9320 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.4822 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 242.43 - SC_Etot= 23.7759 SC_EKtot= 0.7226 SC_EPtot = 23.0533 - SC_BOND= 20.4202 SC_ANGLE= 2.0383 SC_DIHED = 0.5948 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 93800 TIME(PS) = 187.600 TEMP(K) = 304.38 PRESS = 0.0 - Etot = -16947.4247 EKtot = 3924.6500 EPtot = -20872.0746 - BOND = 0.0000 ANGLE = 5.3578 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3119.0123 - EELEC = -23996.4448 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.7992 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 93800 TIME(PS) = 187.600 TEMP(K) = 305.59 PRESS = 0.0 - Etot = -16930.6759 EKtot = 3941.3987 EPtot = -20872.0746 - BOND = 0.0000 ANGLE = 5.3578 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3119.0123 - EELEC = -23996.4448 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.7992 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 189.47 - SC_Etot= 2.2222 SC_EKtot= 0.5648 SC_EPtot = 1.6574 - SC_BOND= 1.2683 SC_ANGLE= 0.3825 SC_DIHED = 0.0066 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 94000 TIME(PS) = 188.000 TEMP(K) = 300.21 PRESS = 0.0 - Etot = -16962.5327 EKtot = 3870.8770 EPtot = -20833.4097 - BOND = 0.0000 ANGLE = 3.8320 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3064.1655 - EELEC = -23901.4072 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.1725 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 94000 TIME(PS) = 188.000 TEMP(K) = 301.06 PRESS = 0.0 - Etot = -16950.3511 EKtot = 3883.0586 EPtot = -20833.4097 - BOND = 0.0000 ANGLE = 3.8320 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3064.1655 - EELEC = -23901.4072 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.1725 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 362.52 - SC_Etot= 3.0850 SC_EKtot= 1.0806 SC_EPtot = 2.0044 - SC_BOND= 0.0855 SC_ANGLE= 1.2789 SC_DIHED = 0.6400 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 94200 TIME(PS) = 188.400 TEMP(K) = 299.48 PRESS = 0.0 - Etot = -17043.1268 EKtot = 3861.4054 EPtot = -20904.5322 - BOND = 0.0000 ANGLE = 5.3069 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3006.8932 - EELEC = -23916.7323 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.9514 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 94200 TIME(PS) = 188.400 TEMP(K) = 300.91 PRESS = 0.0 - Etot = -17023.4585 EKtot = 3881.0736 EPtot = -20904.5322 - BOND = 0.0000 ANGLE = 5.3069 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3006.8932 - EELEC = -23916.7323 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.9514 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 511.69 - SC_Etot= 4.6892 SC_EKtot= 1.5252 SC_EPtot = 3.1639 - SC_BOND= 0.8480 SC_ANGLE= 1.5699 SC_DIHED = 0.7460 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 94400 TIME(PS) = 188.800 TEMP(K) = 291.88 PRESS = 0.0 - Etot = -17073.3717 EKtot = 3763.4262 EPtot = -20836.7979 - BOND = 0.0000 ANGLE = 5.9430 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3139.8212 - EELEC = -23982.5621 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.0211 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 94400 TIME(PS) = 188.800 TEMP(K) = 293.62 PRESS = 0.0 - Etot = -17049.7727 EKtot = 3787.0252 EPtot = -20836.7979 - BOND = 0.0000 ANGLE = 5.9430 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3139.8212 - EELEC = -23982.5621 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.0211 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 381.88 - SC_Etot= 16.2796 SC_EKtot= 1.1383 SC_EPtot = 15.1413 - SC_BOND= 14.8308 SC_ANGLE= 0.0027 SC_DIHED = 0.3077 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 94600 TIME(PS) = 189.200 TEMP(K) = 296.61 PRESS = 0.0 - Etot = -17036.1698 EKtot = 3824.4172 EPtot = -20860.5870 - BOND = 0.0000 ANGLE = 11.0538 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3166.6863 - EELEC = -24038.3271 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.7752 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 94600 TIME(PS) = 189.200 TEMP(K) = 297.64 PRESS = 0.0 - Etot = -17021.6559 EKtot = 3838.9310 EPtot = -20860.5870 - BOND = 0.0000 ANGLE = 11.0538 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3166.6863 - EELEC = -24038.3271 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.7752 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 530.19 - SC_Etot= 38.6734 SC_EKtot= 1.5804 SC_EPtot = 37.0931 - SC_BOND= 34.3387 SC_ANGLE= 1.8977 SC_DIHED = 0.8566 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 94800 TIME(PS) = 189.600 TEMP(K) = 292.85 PRESS = 0.0 - Etot = -16941.9085 EKtot = 3776.0051 EPtot = -20717.9136 - BOND = 0.0000 ANGLE = 4.9244 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3131.2707 - EELEC = -23854.1088 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.7782 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 94800 TIME(PS) = 189.600 TEMP(K) = 293.30 PRESS = 0.0 - Etot = -16934.9139 EKtot = 3782.9998 EPtot = -20717.9136 - BOND = 0.0000 ANGLE = 4.9244 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3131.2707 - EELEC = -23854.1088 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.7782 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 397.70 - SC_Etot= 1.3052 SC_EKtot= 1.1855 SC_EPtot = 0.1197 - SC_BOND= 0.0746 SC_ANGLE= 0.0370 SC_DIHED = 0.0082 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 95000 TIME(PS) = 190.000 TEMP(K) = 295.61 PRESS = 0.0 - Etot = -16974.8875 EKtot = 3811.5220 EPtot = -20786.4096 - BOND = 0.0000 ANGLE = 4.8143 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3233.8342 - EELEC = -24025.0580 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.1881 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 95000 TIME(PS) = 190.000 TEMP(K) = 295.61 PRESS = 0.0 - Etot = -16973.6673 EKtot = 3812.7422 EPtot = -20786.4096 - BOND = 0.0000 ANGLE = 4.8143 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3233.8342 - EELEC = -24025.0580 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.1881 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 325.02 - SC_Etot= 5.8050 SC_EKtot= 0.9688 SC_EPtot = 4.8362 - SC_BOND= 4.1675 SC_ANGLE= 0.4498 SC_DIHED = 0.2189 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 95200 TIME(PS) = 190.400 TEMP(K) = 297.63 PRESS = 0.0 - Etot = -17012.3257 EKtot = 3837.5672 EPtot = -20849.8929 - BOND = 0.0000 ANGLE = 5.3272 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3253.0135 - EELEC = -24108.2336 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.3947 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 95200 TIME(PS) = 190.400 TEMP(K) = 298.24 PRESS = 0.0 - Etot = -17003.2353 EKtot = 3846.6576 EPtot = -20849.8929 - BOND = 0.0000 ANGLE = 5.3272 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3253.0135 - EELEC = -24108.2336 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.3947 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 37.43 - SC_Etot= 17.4189 SC_EKtot= 0.1116 SC_EPtot = 17.3073 - SC_BOND= 15.4461 SC_ANGLE= 1.2876 SC_DIHED = 0.5736 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 95400 TIME(PS) = 190.800 TEMP(K) = 298.68 PRESS = 0.0 - Etot = -16978.0263 EKtot = 3851.2091 EPtot = -20829.2354 - BOND = 0.0000 ANGLE = 4.8768 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3198.4066 - EELEC = -24032.5188 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.0231 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 95400 TIME(PS) = 190.800 TEMP(K) = 299.80 PRESS = 0.0 - Etot = -16962.4530 EKtot = 3866.7824 EPtot = -20829.2354 - BOND = 0.0000 ANGLE = 4.8768 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3198.4066 - EELEC = -24032.5188 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.0231 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 200.14 - SC_Etot= 5.4155 SC_EKtot= 0.5966 SC_EPtot = 4.8189 - SC_BOND= 3.5263 SC_ANGLE= 1.1544 SC_DIHED = 0.1382 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 95600 TIME(PS) = 191.200 TEMP(K) = 300.06 PRESS = 0.0 - Etot = -16895.1239 EKtot = 3868.9953 EPtot = -20764.1192 - BOND = 0.0000 ANGLE = 4.9257 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3193.3012 - EELEC = -23962.3461 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.9044 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 95600 TIME(PS) = 191.200 TEMP(K) = 300.49 PRESS = 0.0 - Etot = -16888.4853 EKtot = 3875.6339 EPtot = -20764.1192 - BOND = 0.0000 ANGLE = 4.9257 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3193.3012 - EELEC = -23962.3461 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.9044 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 371.80 - SC_Etot= 21.3985 SC_EKtot= 1.1083 SC_EPtot = 20.2903 - SC_BOND= 16.7858 SC_ANGLE= 2.9330 SC_DIHED = 0.5715 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 95800 TIME(PS) = 191.600 TEMP(K) = 299.42 PRESS = 0.0 - Etot = -16879.6363 EKtot = 3860.6443 EPtot = -20740.2806 - BOND = 0.0000 ANGLE = 4.0932 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3092.3665 - EELEC = -23836.7403 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.0830 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 95800 TIME(PS) = 191.600 TEMP(K) = 299.56 PRESS = 0.0 - Etot = -16876.5753 EKtot = 3863.7053 EPtot = -20740.2806 - BOND = 0.0000 ANGLE = 4.0932 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3092.3665 - EELEC = -23836.7403 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.0830 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 459.47 - SC_Etot= 4.7376 SC_EKtot= 1.3696 SC_EPtot = 3.3680 - SC_BOND= 2.5192 SC_ANGLE= 0.2021 SC_DIHED = 0.6467 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 96000 TIME(PS) = 192.000 TEMP(K) = 302.10 PRESS = 0.0 - Etot = -16883.1975 EKtot = 3895.2195 EPtot = -20778.4170 - BOND = 0.0000 ANGLE = 4.8498 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3287.5392 - EELEC = -24070.8061 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.2538 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 96000 TIME(PS) = 192.000 TEMP(K) = 302.10 PRESS = 0.0 - Etot = -16881.9956 EKtot = 3896.4215 EPtot = -20778.4170 - BOND = 0.0000 ANGLE = 4.8498 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3287.5392 - EELEC = -24070.8061 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.2538 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 183.01 - SC_Etot= 1.2406 SC_EKtot= 0.5455 SC_EPtot = 0.6951 - SC_BOND= 0.0008 SC_ANGLE= 0.2116 SC_DIHED = 0.4827 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 96200 TIME(PS) = 192.400 TEMP(K) = 295.75 PRESS = 0.0 - Etot = -16936.2224 EKtot = 3813.4240 EPtot = -20749.6464 - BOND = 0.0000 ANGLE = 3.9431 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3119.5694 - EELEC = -23873.1589 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 46.5742 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 96200 TIME(PS) = 192.400 TEMP(K) = 296.13 PRESS = 0.0 - Etot = -16930.1713 EKtot = 3819.4751 EPtot = -20749.6464 - BOND = 0.0000 ANGLE = 3.9431 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3119.5694 - EELEC = -23873.1589 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 46.5742 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 164.54 - SC_Etot= 2.1737 SC_EKtot= 0.4905 SC_EPtot = 1.6832 - SC_BOND= 0.0002 SC_ANGLE= 1.0477 SC_DIHED = 0.6353 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 96400 TIME(PS) = 192.800 TEMP(K) = 297.23 PRESS = 0.0 - Etot = -16881.5090 EKtot = 3832.4350 EPtot = -20713.9440 - BOND = 0.0000 ANGLE = 4.1594 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3240.3290 - EELEC = -23958.4323 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.8064 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 96400 TIME(PS) = 192.800 TEMP(K) = 297.45 PRESS = 0.0 - Etot = -16877.5290 EKtot = 3836.4149 EPtot = -20713.9440 - BOND = 0.0000 ANGLE = 4.1594 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3240.3290 - EELEC = -23958.4323 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.8064 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 368.12 - SC_Etot= 2.3233 SC_EKtot= 1.0973 SC_EPtot = 1.2260 - SC_BOND= 1.0052 SC_ANGLE= 0.0030 SC_DIHED = 0.2177 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 96600 TIME(PS) = 193.200 TEMP(K) = 299.06 PRESS = 0.0 - Etot = -16923.5925 EKtot = 3855.9856 EPtot = -20779.5781 - BOND = 0.0000 ANGLE = 4.5240 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3166.9949 - EELEC = -23951.0970 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.3974 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 96600 TIME(PS) = 193.200 TEMP(K) = 299.28 PRESS = 0.0 - Etot = -16919.4829 EKtot = 3860.0952 EPtot = -20779.5781 - BOND = 0.0000 ANGLE = 4.5240 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3166.9949 - EELEC = -23951.0970 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.3974 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 597.84 - SC_Etot= 4.4092 SC_EKtot= 1.7820 SC_EPtot = 2.6272 - SC_BOND= 1.2949 SC_ANGLE= 1.1787 SC_DIHED = 0.1536 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 96800 TIME(PS) = 193.600 TEMP(K) = 296.70 PRESS = 0.0 - Etot = -16905.4785 EKtot = 3825.6479 EPtot = -20731.1264 - BOND = 0.0000 ANGLE = 3.8795 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3120.1351 - EELEC = -23855.1410 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.5206 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 96800 TIME(PS) = 193.600 TEMP(K) = 296.88 PRESS = 0.0 - Etot = -16901.9898 EKtot = 3829.1366 EPtot = -20731.1264 - BOND = 0.0000 ANGLE = 3.8795 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3120.1351 - EELEC = -23855.1410 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.5206 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 19.87 - SC_Etot= 2.3641 SC_EKtot= 0.0592 SC_EPtot = 2.3049 - SC_BOND= 2.1208 SC_ANGLE= 0.0565 SC_DIHED = 0.1276 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 97000 TIME(PS) = 194.000 TEMP(K) = 297.26 PRESS = 0.0 - Etot = -17059.9907 EKtot = 3832.8718 EPtot = -20892.8624 - BOND = 0.0000 ANGLE = 4.1543 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3219.8919 - EELEC = -24116.9087 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 35.0847 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 97000 TIME(PS) = 194.000 TEMP(K) = 297.58 PRESS = 0.0 - Etot = -17054.6572 EKtot = 3838.2052 EPtot = -20892.8624 - BOND = 0.0000 ANGLE = 4.1543 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3219.8919 - EELEC = -24116.9087 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 35.0847 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 449.82 - SC_Etot= 2.5781 SC_EKtot= 1.3408 SC_EPtot = 1.2373 - SC_BOND= 0.0603 SC_ANGLE= 0.0048 SC_DIHED = 1.1722 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 97200 TIME(PS) = 194.400 TEMP(K) = 302.81 PRESS = 0.0 - Etot = -17010.6094 EKtot = 3904.3392 EPtot = -20914.9485 - BOND = 0.0000 ANGLE = 4.3027 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3211.9171 - EELEC = -24131.1684 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 44.9274 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 97200 TIME(PS) = 194.400 TEMP(K) = 303.31 PRESS = 0.0 - Etot = -17002.9129 EKtot = 3912.0356 EPtot = -20914.9485 - BOND = 0.0000 ANGLE = 4.3027 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3211.9171 - EELEC = -24131.1684 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 44.9274 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 258.50 - SC_Etot= 1.8375 SC_EKtot= 0.7705 SC_EPtot = 1.0669 - SC_BOND= 0.4740 SC_ANGLE= 0.0009 SC_DIHED = 0.5921 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 97400 TIME(PS) = 194.800 TEMP(K) = 298.45 PRESS = 0.0 - Etot = -16949.9988 EKtot = 3848.1410 EPtot = -20798.1398 - BOND = 0.0000 ANGLE = 4.8177 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3152.7304 - EELEC = -23955.6879 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.1139 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 97400 TIME(PS) = 194.800 TEMP(K) = 299.05 PRESS = 0.0 - Etot = -16941.0101 EKtot = 3857.1297 EPtot = -20798.1398 - BOND = 0.0000 ANGLE = 4.8177 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3152.7304 - EELEC = -23955.6879 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.1139 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 98.50 - SC_Etot= 3.6327 SC_EKtot= 0.2936 SC_EPtot = 3.3391 - SC_BOND= 3.0367 SC_ANGLE= 0.1627 SC_DIHED = 0.1397 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 97600 TIME(PS) = 195.200 TEMP(K) = 299.36 PRESS = 0.0 - Etot = -16938.6444 EKtot = 3859.9482 EPtot = -20798.5926 - BOND = 0.0000 ANGLE = 3.9412 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3284.6008 - EELEC = -24087.1346 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.0694 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 97600 TIME(PS) = 195.200 TEMP(K) = 300.81 PRESS = 0.0 - Etot = -16918.7262 EKtot = 3879.8664 EPtot = -20798.5926 - BOND = 0.0000 ANGLE = 3.9412 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3284.6008 - EELEC = -24087.1346 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.0694 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 180.13 - SC_Etot= 5.7484 SC_EKtot= 0.5369 SC_EPtot = 5.2114 - SC_BOND= 5.1455 SC_ANGLE= 0.0434 SC_DIHED = 0.0225 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 97800 TIME(PS) = 195.600 TEMP(K) = 291.61 PRESS = 0.0 - Etot = -16986.4191 EKtot = 3760.0037 EPtot = -20746.4228 - BOND = 0.0000 ANGLE = 4.2099 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3214.5426 - EELEC = -23965.1753 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.5218 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 97800 TIME(PS) = 195.600 TEMP(K) = 291.74 PRESS = 0.0 - Etot = -16983.6158 EKtot = 3762.8070 EPtot = -20746.4228 - BOND = 0.0000 ANGLE = 4.2099 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3214.5426 - EELEC = -23965.1753 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.5218 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 150.45 - SC_Etot= 12.3557 SC_EKtot= 0.4484 SC_EPtot = 11.9072 - SC_BOND= 11.7012 SC_ANGLE= 0.1464 SC_DIHED = 0.0596 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 98000 TIME(PS) = 196.000 TEMP(K) = 295.72 PRESS = 0.0 - Etot = -17042.9671 EKtot = 3812.9802 EPtot = -20855.9473 - BOND = 0.0000 ANGLE = 3.9451 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3165.0843 - EELEC = -24024.9766 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.6814 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 98000 TIME(PS) = 196.000 TEMP(K) = 295.99 PRESS = 0.0 - Etot = -17038.2962 EKtot = 3817.6511 EPtot = -20855.9473 - BOND = 0.0000 ANGLE = 3.9451 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3165.0843 - EELEC = -24024.9766 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.6814 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 101.70 - SC_Etot= 4.6518 SC_EKtot= 0.3031 SC_EPtot = 4.3486 - SC_BOND= 3.0581 SC_ANGLE= 0.6889 SC_DIHED = 0.6017 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 98200 TIME(PS) = 196.400 TEMP(K) = 297.54 PRESS = 0.0 - Etot = -16997.6148 EKtot = 3836.4299 EPtot = -20834.0447 - BOND = 0.0000 ANGLE = 4.3723 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3151.2654 - EELEC = -23989.6824 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.7805 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 98200 TIME(PS) = 196.400 TEMP(K) = 297.83 PRESS = 0.0 - Etot = -16992.6724 EKtot = 3841.3723 EPtot = -20834.0447 - BOND = 0.0000 ANGLE = 4.3723 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3151.2654 - EELEC = -23989.6824 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 42.7805 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 239.76 - SC_Etot= 1.5162 SC_EKtot= 0.7147 SC_EPtot = 0.8015 - SC_BOND= 0.7697 SC_ANGLE= 0.0011 SC_DIHED = 0.0307 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 98400 TIME(PS) = 196.800 TEMP(K) = 298.05 PRESS = 0.0 - Etot = -16999.2486 EKtot = 3843.0710 EPtot = -20842.3196 - BOND = 0.0000 ANGLE = 5.2432 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3219.0835 - EELEC = -24066.6463 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 48.0629 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 98400 TIME(PS) = 196.800 TEMP(K) = 298.16 PRESS = 0.0 - Etot = -16996.6296 EKtot = 3845.6901 EPtot = -20842.3196 - BOND = 0.0000 ANGLE = 5.2432 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3219.0835 - EELEC = -24066.6463 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 48.0629 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 186.55 - SC_Etot= 6.3528 SC_EKtot= 0.5561 SC_EPtot = 5.7968 - SC_BOND= 3.8909 SC_ANGLE= 0.3975 SC_DIHED = 1.5084 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 98600 TIME(PS) = 197.200 TEMP(K) = 298.86 PRESS = 0.0 - Etot = -16936.6784 EKtot = 3853.4696 EPtot = -20790.1479 - BOND = 0.0000 ANGLE = 4.1299 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3072.1133 - EELEC = -23866.3911 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.2767 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 98600 TIME(PS) = 197.200 TEMP(K) = 299.17 PRESS = 0.0 - Etot = -16931.5361 EKtot = 3858.6119 EPtot = -20790.1479 - BOND = 0.0000 ANGLE = 4.1299 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3072.1133 - EELEC = -23866.3911 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.2767 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 154.75 - SC_Etot= 8.6010 SC_EKtot= 0.4613 SC_EPtot = 8.1397 - SC_BOND= 7.6110 SC_ANGLE= 0.5111 SC_DIHED = 0.0177 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 98800 TIME(PS) = 197.600 TEMP(K) = 297.30 PRESS = 0.0 - Etot = -16853.2287 EKtot = 3833.3586 EPtot = -20686.5873 - BOND = 0.0000 ANGLE = 4.8928 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3124.9225 - EELEC = -23816.4026 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.8728 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 98800 TIME(PS) = 197.600 TEMP(K) = 297.97 PRESS = 0.0 - Etot = -16843.3852 EKtot = 3843.2021 EPtot = -20686.5873 - BOND = 0.0000 ANGLE = 4.8928 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3124.9225 - EELEC = -23816.4026 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 43.8728 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 190.13 - SC_Etot= 12.6807 SC_EKtot= 0.5667 SC_EPtot = 12.1140 - SC_BOND= 11.7239 SC_ANGLE= 0.2494 SC_DIHED = 0.1407 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 99000 TIME(PS) = 198.000 TEMP(K) = 300.22 PRESS = 0.0 - Etot = -16880.3037 EKtot = 3870.9810 EPtot = -20751.2848 - BOND = 0.0000 ANGLE = 4.1578 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3136.2193 - EELEC = -23891.6619 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.7455 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 99000 TIME(PS) = 198.000 TEMP(K) = 300.47 PRESS = 0.0 - Etot = -16875.8268 EKtot = 3875.4579 EPtot = -20751.2848 - BOND = 0.0000 ANGLE = 4.1578 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3136.2193 - EELEC = -23891.6619 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.7455 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 289.25 - SC_Etot= 1.7758 SC_EKtot= 0.8622 SC_EPtot = 0.9136 - SC_BOND= 0.2429 SC_ANGLE= 0.3722 SC_DIHED = 0.2985 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 99200 TIME(PS) = 198.400 TEMP(K) = 297.85 PRESS = 0.0 - Etot = -16848.2805 EKtot = 3840.4337 EPtot = -20688.7142 - BOND = 0.0000 ANGLE = 3.5387 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3213.7335 - EELEC = -23905.9864 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.8409 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 99200 TIME(PS) = 198.400 TEMP(K) = 298.13 PRESS = 0.0 - Etot = -16843.4770 EKtot = 3845.2372 EPtot = -20688.7142 - BOND = 0.0000 ANGLE = 3.5387 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3213.7335 - EELEC = -23905.9864 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 38.8409 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 12.42 - SC_Etot= 1.3109 SC_EKtot= 0.0370 SC_EPtot = 1.2739 - SC_BOND= 0.1911 SC_ANGLE= 1.0400 SC_DIHED = 0.0427 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 99400 TIME(PS) = 198.800 TEMP(K) = 305.72 PRESS = 0.0 - Etot = -16810.2017 EKtot = 3941.8806 EPtot = -20752.0823 - BOND = 0.0000 ANGLE = 4.0327 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3060.8262 - EELEC = -23816.9412 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.6131 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 99400 TIME(PS) = 198.800 TEMP(K) = 305.78 PRESS = 0.0 - Etot = -16808.1897 EKtot = 3943.8926 EPtot = -20752.0823 - BOND = 0.0000 ANGLE = 4.0327 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3060.8262 - EELEC = -23816.9412 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 37.6131 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 141.59 - SC_Etot= 1.7151 SC_EKtot= 0.4221 SC_EPtot = 1.2930 - SC_BOND= 0.0489 SC_ANGLE= 1.1813 SC_DIHED = 0.0628 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 99600 TIME(PS) = 199.200 TEMP(K) = 298.37 PRESS = 0.0 - Etot = -16863.9330 EKtot = 3847.2046 EPtot = -20711.1376 - BOND = 0.0000 ANGLE = 5.8517 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3144.5469 - EELEC = -23861.5361 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.3492 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 99600 TIME(PS) = 199.200 TEMP(K) = 298.58 PRESS = 0.0 - Etot = -16860.0344 EKtot = 3851.1032 EPtot = -20711.1376 - BOND = 0.0000 ANGLE = 5.8517 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3144.5469 - EELEC = -23861.5361 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.3492 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 544.27 - SC_Etot= 4.2726 SC_EKtot= 1.6223 SC_EPtot = 2.6503 - SC_BOND= 1.1512 SC_ANGLE= 1.3760 SC_DIHED = 0.1231 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - NSTEP = 99800 TIME(PS) = 199.600 TEMP(K) = 298.61 PRESS = 0.0 - Etot = -16887.2584 EKtot = 3850.1986 EPtot = -20737.4570 - BOND = 0.0000 ANGLE = 5.0752 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3198.3543 - EELEC = -23940.8865 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.8043 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 99800 TIME(PS) = 199.600 TEMP(K) = 298.71 PRESS = 0.0 - Etot = -16884.6963 EKtot = 3852.7607 EPtot = -20737.4570 - BOND = 0.0000 ANGLE = 5.0752 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3198.3543 - EELEC = -23940.8865 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 41.8043 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 498.73 - SC_Etot= 3.3776 SC_EKtot= 1.4866 SC_EPtot = 1.8909 - SC_BOND= 0.1435 SC_ANGLE= 1.7070 SC_DIHED = 0.0405 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - -wrapping first mol.: 0.00000 40.00000 40.00000 -wrapping first mol.: 0.00000 40.00000 40.00000 - -| TI region 1 - - - NSTEP = 100000 TIME(PS) = 200.000 TEMP(K) = 292.01 PRESS = 0.0 - Etot = -16974.8680 EKtot = 3765.1167 EPtot = -20739.9847 - BOND = 0.0000 ANGLE = 5.7710 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3061.9681 - EELEC = -23807.7238 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.9883 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - NSTEP = 100000 TIME(PS) = 200.000 TEMP(K) = 292.33 PRESS = 0.0 - Etot = -16969.5825 EKtot = 3770.4022 EPtot = -20739.9847 - BOND = 0.0000 ANGLE = 5.7710 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3061.9681 - EELEC = -23807.7238 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 39.9883 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 404.20 - SC_Etot= 3.0662 SC_EKtot= 1.2048 SC_EPtot = 1.8614 - SC_BOND= 1.6449 SC_ANGLE= 0.0485 SC_DIHED = 0.1680 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - -| TI region 1 - - - A V E R A G E S O V E R 500 S T E P S - - - NSTEP = 100000 TIME(PS) = 200.000 TEMP(K) = 299.07 PRESS = 0.0 - Etot = -16909.7778 EKtot = 3856.2283 EPtot = -20766.0061 - BOND = 0.0000 ANGLE = 5.0980 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3154.0362 - EELEC = -23925.1403 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.4791 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 100000 TIME(PS) = 200.000 TEMP(K) = 7.28 PRESS = 0.0 - Etot = 252.2345 EKtot = 93.8634 EPtot = 171.1637 - BOND = 0.0000 ANGLE = 1.1015 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 93.6353 - EELEC = 244.2147 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 3.2810 - ------------------------------------------------------------------------------ - - -| TI region 2 - - - A V E R A G E S O V E R 500 S T E P S - - - NSTEP = 100000 TIME(PS) = 200.000 TEMP(K) = 299.74 PRESS = 0.0 - Etot = -16900.0306 EKtot = 3865.9755 EPtot = -20766.0061 - BOND = 0.0000 ANGLE = 5.0980 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3154.0362 - EELEC = -23925.1403 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.4791 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 294.59 - SC_Etot= 5.3277 SC_EKtot= 0.8781 SC_EPtot = 4.4496 - SC_BOND= 3.5794 SC_ANGLE= 0.5184 SC_DIHED = 0.3518 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - R M S F L U C T U A T I O N S - - - NSTEP = 100000 TIME(PS) = 200.000 TEMP(K) = 7.32 PRESS = 0.0 - Etot = 252.4307 EKtot = 94.4693 EPtot = 171.1637 - BOND = 0.0000 ANGLE = 1.1015 DIHED = 0.0000 - 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 93.6353 - EELEC = 244.2147 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 3.2810 - ------------------------------------------------------------------------------ - - Softcore part of the system: 1 atoms, TEMP(K) = 237.79 - SC_Etot= 5.5084 SC_EKtot= 0.7088 SC_EPtot = 5.4050 - SC_BOND= 5.0751 SC_ANGLE= 0.7404 SC_DIHED = 0.4184 - SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 - SC_EEL = 0.0000 - SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 - SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 - ------------------------------------------------------------------------------ - - - DV/DL, AVERAGES OVER 500 STEPS - - - NSTEP = 100000 TIME(PS) = 200.000 TEMP(K) = 7.32 PRESS = 0.0 - Etot = 0.0000 EKtot = 0.0000 EPtot = 40.4791 - BOND = 36.6877 ANGLE = 0.8461 DIHED = 0.0000 - 1-4 NB = -0.0003 1-4 EEL = 4.2725 VDWAALS = 0.2695 - EELEC = -1.5963 EHBOND = 0.0000 RESTRAINT = 0.0000 - DV/DL = 40.4791 - ------------------------------------------------------------------------------ - --------------------------------------------------------------------------------- - 5. TIMINGS --------------------------------------------------------------------------------- - -| NonSetup CPU Time in Major Routines: +| PME Load Balancing CPU Time, Average for All Tasks: | -| Routine Sec % -| ------------------------------ -| Nonbond 13.55 39.69 -| Bond 0.00 0.00 -| Angle 0.00 0.00 -| Dihedral 0.00 0.00 -| Shake 0.33 0.97 -| RunMD 20.11 58.93 -| Other 0.14 0.41 -| ------------------------------ -| Total 34.12 - -| PME Nonbond Pairlist CPU Time: -| -| Routine Sec % -| --------------------------------- -| Set Up Cit 0.00 0.00 -| Build List 0.00 0.00 -| --------------------------------- -| Total 0.00 0.00 - -| PME Direct Force CPU Time: -| -| Routine Sec % -| --------------------------------- -| NonBonded Calc 0.00 0.00 -| Exclude Masked 0.00 0.00 -| Other 0.09 0.25 -| --------------------------------- -| Total 0.09 0.25 - -| PME Reciprocal Force CPU Time: -| -| Routine Sec % -| --------------------------------- -| 1D bspline 0.00 0.00 -| Grid Charges 0.00 0.00 -| Scalar Sum 0.00 0.00 -| Gradient Sum 0.00 0.00 -| FFT 0.00 0.00 -| --------------------------------- -| Total 0.00 0.00 +| Routine Sec % +| ------------------------------------ +| Atom Reassign 0.00 0.00 +| Image Reassign 0.00 0.00 +| FFT Reassign 0.00 0.00 +| ------------------------------------ +| Total 0.00 0.00 | Final Performance Info: | ----------------------------------------------------- -| Average timings for last 100000 steps: -| Elapsed(s) = 34.27 Per Step(ms) = 0.34 -| ns/day = 504.29 seconds/ns = 171.33 +| Average timings for last 3600 steps: +| Elapsed(s) = 34.94 Per Step(ms) = 9.70 +| ns/day = 17.81 seconds/ns = 4852.24 | | Average timings for all steps: -| Elapsed(s) = 34.27 Per Step(ms) = 0.34 -| ns/day = 504.29 seconds/ns = 171.33 +| Elapsed(s) = 97.17 Per Step(ms) = 9.72 +| ns/day = 17.78 seconds/ns = 4858.48 | ----------------------------------------------------- -| Setup CPU time: 0.26 seconds -| NonSetup CPU time: 34.12 seconds -| Total CPU time: 34.38 seconds 0.01 hours +| Master Setup CPU time: 3.01 seconds +| Master NonSetup CPU time: 97.21 seconds +| Master Total CPU time: 100.22 seconds 0.03 hours -| Setup wall time: 0 seconds -| NonSetup wall time: 34 seconds -| Total wall time: 34 seconds 0.01 hours +| Master Setup wall time: 4 seconds +| Master NonSetup wall time: 97 seconds +| Master Total wall time: 101 seconds 0.03 hours