diff --git a/python/BioSimSpace/Process/_amber.py b/python/BioSimSpace/Process/_amber.py index 814d03bea..d5f32c585 100644 --- a/python/BioSimSpace/Process/_amber.py +++ b/python/BioSimSpace/Process/_amber.py @@ -895,7 +895,7 @@ def getElectrostaticEnergy(self, time_series=False, block="AUTO"): energy : :class:`Energy ` The electrostatic energy. """ - return self.getRecord("EELECT", time_series, _Units.Energy.kcal_per_mol, block) + return self.getRecord("EELEC", time_series, _Units.Energy.kcal_per_mol, block) def getCurrentElectrostaticEnergy(self, time_series=False): """ diff --git a/python/BioSimSpace/Sandpit/Exscientia/Process/_amber.py b/python/BioSimSpace/Sandpit/Exscientia/Process/_amber.py index 1df75282d..d87b0bdc8 100644 --- a/python/BioSimSpace/Sandpit/Exscientia/Process/_amber.py +++ b/python/BioSimSpace/Sandpit/Exscientia/Process/_amber.py @@ -157,8 +157,20 @@ def __init__( else: raise IOError("AMBER executable doesn't exist: '%s'" % exe) - # Initialise the energy dictionary and header. - self._stdout_dict = _process._MultiDict() + # 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. + self._stdout_dict = [ + _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 = [{}, {}, {}] # Initialise log file parsing flags. self._has_results = False @@ -755,15 +767,64 @@ def getFrame(self, index): except: return None - def getRecord(self, record, time_series=False, unit=None, block="AUTO"): + def getRecordKey(self, record, dof=0): + """ + Parameters + ---------- + + record : str + The record used in the AMBER standard output, e.g. 'TEMP(K)'. + 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). + + Returns + ------- + + key : str + The universal record key that can be used with getRecord. + """ + + # Validate the record string. + 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'") + else: + if dof < 0 or dof > 2: + raise ValueError("'dof' must be in range [0, 2]") + + # 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(): + 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) + ] + + def getRecord(self, key, time_series=False, unit=None, dof=0, block="AUTO"): """ Get a record from the stdout dictionary. Parameters ---------- - record : str - The record key. + key : str + A universal record key based on the key used in the AMBER standard + output. Use 'getRecordKey(record)` to generate the key. The records + are those used in the AMBER standard output, e.g. 'TEMP(K)'. Please + consult the current AMBER manual for details: https://ambermd.org/Manuals.php time_series : bool Whether to return a list of time series records. @@ -771,6 +832,12 @@ def getRecord(self, record, time_series=False, unit=None, 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). + block : bool Whether to block until the process has finished running. @@ -791,17 +858,20 @@ def getRecord(self, record, time_series=False, unit=None, block="AUTO"): if self.isError(): _warnings.warn("The process exited with an error!") - return self._get_stdout_record(record.strip().upper(), time_series, unit) + return self._get_stdout_record(key.strip().upper(), time_series, unit, dof) - def getCurrentRecord(self, record, time_series=False, unit=None): + def getCurrentRecord(self, key, time_series=False, unit=None, dof=0): """ Get a current record from the stdout dictionary. Parameters ---------- - record : str - The record key. + key : str + A universal record key based on the key used in the AMBER standard + output. Use 'getRecordKey(record)` to generate the key. The records + are those used in the AMBER standard output, e.g. 'TEMP(K)'. Please + consult the current AMBER manual for details: https://ambermd.org/Manuals.php time_series : bool Whether to return a list of time series records. @@ -809,6 +879,12 @@ def getCurrentRecord(self, record, time_series=False, unit=None): 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). + Returns ------- @@ -820,15 +896,21 @@ def getCurrentRecord(self, record, time_series=False, unit=None): if self.isError(): _warnings.warn("The process exited with an error!") - return self._get_stdout_record(record.strip().upper(), time_series, unit) + return self._get_stdout_record(key.strip().upper(), time_series, unit, dof) - def getRecords(self, block="AUTO"): + def getRecords(self, dof=0, 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). + block : bool Whether to block until the process has finished running. @@ -839,6 +921,13 @@ def getRecords(self, block="AUTO"): The dictionary of time-series records. """ + # Validate the degree of freedom. + if not isinstance(dof, int): + raise TypeError("'dof' must be of type 'int'") + else: + if dof < 0 or dof > 2: + raise ValueError("'dof' must be in range [0, 2]") + # Wait for the process to finish. if block is True: self.wait() @@ -850,21 +939,31 @@ def getRecords(self, block="AUTO"): _warnings.warn("The process exited with an error!") self.stdout(0) - return self._stdout_dict.copy() - def getCurrentRecords(self): + return self._stdout_dict[dof].copy() + + def getCurrentRecords(self, dof=0): """ 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). + Returns ------- records : :class:`MultiDict ` The dictionary of time-series records. """ - return self.getRecords(block=False) + return self.getRecords(dof=dof, block=False) - def getTime(self, time_series=False, block="AUTO"): + def getTime(self, time_series=False, dof=0, block="AUTO"): """ Get the simulation time. @@ -874,6 +973,12 @@ def getTime(self, time_series=False, 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). + block : bool Whether to block until the process has finished running. @@ -889,7 +994,9 @@ def getTime(self, time_series=False, block="AUTO"): return None # Get the list of time steps. - time_steps = self.getRecord("TIME(PS)", time_series, None, block) + time_steps = self.getRecord( + "TIME(PS)", time_series=time_series, unit=None, dof=dof, block=block + ) # Convert from picoseconds to nanoseconds. if time_steps is not None: @@ -900,7 +1007,7 @@ def getTime(self, time_series=False, block="AUTO"): else: return (time_steps * _Units.Time.picosecond)._to_default_unit() - def getCurrentTime(self, time_series=False): + def getCurrentTime(self, time_series=False, dof=0): """ Get the current simulation time. @@ -910,15 +1017,21 @@ def getCurrentTime(self, time_series=False): 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). + Returns ------- time : :class:`Time ` The current simulation time in nanoseconds. """ - return self.getTime(time_series, block=False) + return self.getTime(time_series=time_series, dof=dof, block=False) - def getStep(self, time_series=False, block="AUTO"): + def getStep(self, time_series=False, dof=0, block="AUTO"): """ Get the number of integration steps. @@ -928,6 +1041,12 @@ def getStep(self, time_series=False, 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). + block : bool Whether to block until the process has finished running. @@ -937,9 +1056,11 @@ def getStep(self, time_series=False, block="AUTO"): step : int The current number of integration steps. """ - return self.getRecord("NSTEP", time_series, None, block) + return self.getRecord( + "NSTEP", time_series=time_series, unit=None, dof=dof, block=block + ) - def getCurrentStep(self, time_series=False): + def getCurrentStep(self, time_series=False, dof=0): """ Get the current number of integration steps. @@ -949,15 +1070,21 @@ def getCurrentStep(self, time_series=False): 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). + Returns ------- step : int The current number of integration steps. """ - return self.getStep(time_series, block=False) + return self.getStep(time_series=time_series, dof=dof, block=False) - def getBondEnergy(self, time_series=False, block="AUTO"): + def getBondEnergy(self, time_series=False, dof=0, block="AUTO"): """ Get the bond energy. @@ -967,6 +1094,12 @@ def getBondEnergy(self, time_series=False, 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). + block : bool Whether to block until the process has finished running. @@ -976,9 +1109,15 @@ def getBondEnergy(self, time_series=False, block="AUTO"): energy : :class:`Energy ` The bond energy. """ - return self.getRecord("BOND", time_series, _Units.Energy.kcal_per_mol, block) + return self.getRecord( + "BOND", + time_series=time_series, + unit=_Units.Energy.kcal_per_mol, + dof=dof, + block=block, + ) - def getCurrentBondEnergy(self, time_series=False): + def getCurrentBondEnergy(self, time_series=False, dof=0): """ Get the current bond energy. @@ -988,15 +1127,21 @@ def getCurrentBondEnergy(self, time_series=False): 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). + Returns ------- energy : :class:`Energy ` The bond energy. """ - return self.getBondEnergy(time_series, block=False) + return self.getBondEnergy(time_series=time_series, dof=dof, block=False) - def getAngleEnergy(self, time_series=False, block="AUTO"): + def getAngleEnergy(self, time_series=False, dof=0, block="AUTO"): """ Get the angle energy. @@ -1006,6 +1151,12 @@ def getAngleEnergy(self, time_series=False, 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). + block : bool Whether to block until the process has finished running. @@ -1015,9 +1166,15 @@ def getAngleEnergy(self, time_series=False, block="AUTO"): energy : :class:`Energy ` The angle energy. """ - return self.getRecord("ANGLE", time_series, _Units.Energy.kcal_per_mol, block) + return self.getRecord( + "ANGLE", + time_series=time_series, + unit=_Units.Energy.kcal_per_mol, + dof=dof, + block=block, + ) - def getCurrentAngleEnergy(self, time_series=False): + def getCurrentAngleEnergy(self, time_series=False, dof=0): """ Get the current angle energy. @@ -1027,15 +1184,21 @@ def getCurrentAngleEnergy(self, time_series=False): 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). + Returns ------- energy : :class:`Energy ` The angle energy. """ - return self.getAngleEnergy(time_series, block=False) + return self.getAngleEnergy(time_series=time_series, dof=dof, block=False) - def getDihedralEnergy(self, time_series=False, block="AUTO"): + def getDihedralEnergy(self, time_series=False, dof=0, block="AUTO"): """ Get the total dihedral energy (proper + improper). @@ -1045,6 +1208,12 @@ def getDihedralEnergy(self, time_series=False, 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). + block : bool Whether to block until the process has finished running. @@ -1054,9 +1223,15 @@ def getDihedralEnergy(self, time_series=False, block="AUTO"): energy : :class:`Energy ` The total dihedral energy. """ - return self.getRecord("DIHED", time_series, _Units.Energy.kcal_per_mol, block) + return self.getRecord( + "DIHED", + time_series=time_series, + unit=_Units.Energy.kcal_per_mol, + dof=dof, + block=block, + ) - def getCurrentDihedralEnergy(self, time_series=False): + def getCurrentDihedralEnergy(self, time_series=False, dof=0): """ Get the current total dihedral energy (proper + improper). @@ -1066,15 +1241,21 @@ def getCurrentDihedralEnergy(self, time_series=False): 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). + Returns ------- energy : :class:`Energy ` The total dihedral energy. """ - return self.getDihedralEnergy(time_series, block=False) + return self.getDihedralEnergy(time_series=time_series, dof=dof, block=False) - def getElectrostaticEnergy(self, time_series=False, block="AUTO"): + def getElectrostaticEnergy(self, time_series=False, dof=0, block="AUTO"): """ Get the electrostatic energy. @@ -1084,6 +1265,12 @@ def getElectrostaticEnergy(self, time_series=False, 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). + block : bool Whether to block until the process has finished running. @@ -1093,9 +1280,15 @@ def getElectrostaticEnergy(self, time_series=False, block="AUTO"): energy : :class:`Energy ` The electrostatic energy. """ - return self.getRecord("EELECT", time_series, _Units.Energy.kcal_per_mol, block) + return self.getRecord( + "EEL", + time_series=time_series, + unit=_Units.Energy.kcal_per_mol, + dof=dof, + block=block, + ) - def getCurrentElectrostaticEnergy(self, time_series=False): + def getCurrentElectrostaticEnergy(self, time_series=False, dof=0): """ Get the current dihedral energy. @@ -1105,15 +1298,23 @@ def getCurrentElectrostaticEnergy(self, time_series=False): 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). + Returns ------- energy : :class:`Energy ` The electrostatic energy. """ - return self.getElectrostaticEnergy(time_series, block=False) + return self.getElectrostaticEnergy( + time_series=time_series, dof=dof, block=False + ) - def getElectrostaticEnergy14(self, time_series=False, block="AUTO"): + def getElectrostaticEnergy14(self, time_series=False, dof=0, block="AUTO"): """ Get the electrostatic energy between atoms 1 and 4. @@ -1123,6 +1324,12 @@ def getElectrostaticEnergy14(self, time_series=False, 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). + block : bool Whether to block until the process has finished running. @@ -1132,9 +1339,15 @@ def getElectrostaticEnergy14(self, time_series=False, block="AUTO"): energy : :class:`Energy ` The electrostatic energy between atoms 1 and 4. """ - return self.getRecord("1-4 EEL", time_series, _Units.Energy.kcal_per_mol, block) + return self.getRecord( + "14EEL", + time_series=time_series, + unit=_Units.Energy.kcal_per_mol, + dof=dof, + block=block, + ) - def getCurrentElectrostaticEnergy14(self, time_series=False): + def getCurrentElectrostaticEnergy14(self, time_series=False, dof=0): """ Get the current electrostatic energy between atoms 1 and 4. @@ -1144,15 +1357,23 @@ def getCurrentElectrostaticEnergy14(self, time_series=False): 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). + Returns ------- energy : :class:`Energy ` The electrostatic energy between atoms 1 and 4. """ - return self.getElectrostaticEnergy14(time_series, block=False) + return self.getElectrostaticEnergy14( + time_series=time_series, dof=dof, block=False + ) - def getVanDerWaalsEnergy(self, time_series=False, block="AUTO"): + def getVanDerWaalsEnergy(self, time_series=False, dof=0, block="AUTO"): """ Get the Van der Vaals energy. @@ -1162,6 +1383,12 @@ def getVanDerWaalsEnergy(self, time_series=False, 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). + block : bool Whether to block until the process has finished running. @@ -1171,9 +1398,15 @@ def getVanDerWaalsEnergy(self, time_series=False, block="AUTO"): energy : :class:`Energy ` The Van der Vaals energy. """ - return self.getRecord("VDWAALS", time_series, _Units.Energy.kcal_per_mol, block) + return self.getRecord( + "VDW", + time_series=time_series, + unit=_Units.Energy.kcal_per_mol, + dof=dof, + block=block, + ) - def getCurrentVanDerWaalsEnergy(self, time_series=False): + def getCurrentVanDerWaalsEnergy(self, time_series=False, dof=0): """ Get the current Van der Vaals energy. @@ -1183,15 +1416,78 @@ def getCurrentVanDerWaalsEnergy(self, time_series=False): 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). + Returns ------- energy : :class:`Energy ` The Van der Vaals energy. """ - return self.getVanDerWaalsEnergy(time_series, block=False) + return self.getVanDerWaalsEnergy(time_series=time_series, block=False, dof=dof) + + def getVanDerWaalsEnergy14(self, time_series=False, dof=0, block="AUTO"): + """ + Get the Van der Vaals energy between atoms 1 and 4. + + Parameters + ---------- + + 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). + + block : bool + Whether to block until the process has finished running. + + Returns + ------- + + energy : :class:`Energy ` + The Van der Vaals energy between atoms 1 and 4. + """ + return self.getRecord( + "14VDW", + time_series=time_series, + unit=_Units.Energy.kcal_per_mol, + dof=dof, + block=block, + ) - def getHydrogenBondEnergy(self, time_series=False, block="AUTO"): + def getCurrentVanDerWaalsEnergy14(self, time_series=False, dof=0): + """ + Get the current Van der Vaals energy between atoms 1 and 4. + + Parameters + ---------- + + 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). + + Returns + ------- + + energy : :class:`Energy ` + The Van der Vaals energy between atoms 1 and 4. + """ + return self.getVanDerWaalsEnergy(time_series=time_series, block=False, dof=dof) + + def getHydrogenBondEnergy(self, time_series=False, dof=0, block="AUTO"): """ Get the hydrogen bond energy. @@ -1201,6 +1497,12 @@ def getHydrogenBondEnergy(self, time_series=False, 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). + block : bool Whether to block until the process has finished running. @@ -1210,9 +1512,15 @@ def getHydrogenBondEnergy(self, time_series=False, block="AUTO"): energy : :class:`Energy ` The hydrogen bond energy. """ - return self.getRecord("EHBOND", time_series, _Units.Energy.kcal_per_mol, block) + return self.getRecord( + "EHBOND", + time_series=time_series, + unit=_Units.Energy.kcal_per_mol, + dof=dof, + block=block, + ) - def getCurrentHydrogenBondEnergy(self, time_series=False): + def getCurrentHydrogenBondEnergy(self, time_series=False, dof=0): """ Get the current hydrogen bond energy. @@ -1222,15 +1530,21 @@ def getCurrentHydrogenBondEnergy(self, time_series=False): 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). + Returns ------- energy : :class:`Energy ` The hydrogen bond energy. """ - return self.getHydrogenBondEnergy(time_series, block=False) + return self.getHydrogenBondEnergy(time_series=time_series, dof=dof, block=False) - def getRestraintEnergy(self, time_series=False, block="AUTO"): + def getRestraintEnergy(self, time_series=False, dof=0, block="AUTO"): """ Get the restraint energy. @@ -1240,6 +1554,12 @@ def getRestraintEnergy(self, time_series=False, 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). + block : bool Whether to block until the process has finished running. @@ -1250,10 +1570,14 @@ def getRestraintEnergy(self, time_series=False, block="AUTO"): The restraint energy. """ return self.getRecord( - "RESTRAINT", time_series, _Units.Energy.kcal_per_mol, block + "RESTRAINT", + time_series=time_series, + unit=_Units.Energy.kcal_per_mol, + dof=dof, + block=block, ) - def getCurrentRestraintEnergy(self, time_series=False): + def getCurrentRestraintEnergy(self, time_series=False, dof=0): """ Get the current restraint energy. @@ -1263,6 +1587,12 @@ def getCurrentRestraintEnergy(self, time_series=False): 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). + block : bool Whether to block until the process has finished running. @@ -1272,9 +1602,9 @@ def getCurrentRestraintEnergy(self, time_series=False): energy : :class:`Energy ` The restraint energy. """ - return self.getRestraintEnergy(time_series, block=False) + return self.getRestraintEnergy(time_series=time_series, dof=dof, block=False) - def getPotentialEnergy(self, time_series=False, block="AUTO"): + def getPotentialEnergy(self, time_series=False, dof=0, block="AUTO"): """ Get the potential energy. @@ -1284,6 +1614,12 @@ def getPotentialEnergy(self, time_series=False, 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). + block : bool Whether to block until the process has finished running. @@ -1293,9 +1629,15 @@ def getPotentialEnergy(self, time_series=False, block="AUTO"): energy : :class:`Energy ` The potential energy. """ - return self.getRecord("EPTOT", time_series, _Units.Energy.kcal_per_mol, block) + return self.getRecord( + "EPTOT", + times_series=time_series, + unit=_Units.Energy.kcal_per_mol, + dof=dof, + block=block, + ) - def getCurrentPotentialEnergy(self, time_series=False): + def getCurrentPotentialEnergy(self, time_series=False, dof=0): """ Get the current potential energy. @@ -1305,15 +1647,21 @@ def getCurrentPotentialEnergy(self, time_series=False): 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). + Returns ------- energy : :class:`Energy ` The potential energy. """ - return self.getPotentialEnergy(time_series, block=False) + return self.getPotentialEnergy(time_series=time_series, dof=dof, block=False) - def getKineticEnergy(self, time_series=False, block="AUTO"): + def getKineticEnergy(self, time_series=False, dof=0, block="AUTO"): """ Get the kinetic energy. @@ -1323,6 +1671,12 @@ def getKineticEnergy(self, time_series=False, 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). + block : bool Whether to block until the process has finished running. @@ -1332,9 +1686,15 @@ def getKineticEnergy(self, time_series=False, block="AUTO"): energy : :class:`Energy ` The kinetic energy. """ - return self.getRecord("EKTOT", time_series, _Units.Energy.kcal_per_mol, block) + return self.getRecord( + "EKTOT", + time_series=time_series, + unit=_Units.Energy.kcal_per_mol, + dof=dof, + block=block, + ) - def getCurrentKineticEnergy(self, time_series=False): + def getCurrentKineticEnergy(self, time_series=False, dof=0): """ Get the current kinetic energy. @@ -1344,15 +1704,21 @@ def getCurrentKineticEnergy(self, time_series=False): 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). + Returns ------- energy : :class:`Energy ` The kinetic energy. """ - return self.getKineticEnergy(time_series, block=False) + return self.getKineticEnergy(time_series=time_series, dof=dof, block=False) - def getNonBondedEnergy14(self, time_series=False, block="AUTO"): + def getNonBondedEnergy14(self, time_series=False, dof=0, block="AUTO"): """ Get the non-bonded energy between atoms 1 and 4. @@ -1362,6 +1728,12 @@ def getNonBondedEnergy14(self, time_series=False, 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). + block : bool Whether to block until the process has finished running. @@ -1371,9 +1743,15 @@ def getNonBondedEnergy14(self, time_series=False, block="AUTO"): energy : :class:`Energy ` The non-bonded energy between atoms 1 and 4. """ - return self.getRecord("1-4 NB", time_series, _Units.Energy.kcal_per_mol, block) + return self.getRecord( + "14NB", + time_series=time_series, + unit=_Units.Energy.kcal_per_mol, + dof=dof, + block=block, + ) - def getCurrentNonBondedEnergy14(self, time_series=False): + def getCurrentNonBondedEnergy14(self, time_series=False, dof=0): """ Get the current non-bonded energy between atoms 1 and 4. @@ -1383,15 +1761,21 @@ def getCurrentNonBondedEnergy14(self, time_series=False): 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). + Returns ------- energy : :class:`Energy ` The non-bonded energy between atoms 1 and 4. """ - return self.getNonBondedEnergy14(time_series, block=False) + return self.getNonBondedEnergy14(time_series=time_series, dof=dof, block=False) - def getTotalEnergy(self, time_series=False, block="AUTO"): + def getTotalEnergy(self, time_series=False, dof=0, block="AUTO"): """ Get the total energy. @@ -1401,6 +1785,12 @@ def getTotalEnergy(self, time_series=False, 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). + block : bool Whether to block until the process has finished running. @@ -1410,16 +1800,31 @@ def getTotalEnergy(self, time_series=False, block="AUTO"): energy : :class:`Energy ` The total energy. """ - if isinstance(self._protocol, _Protocol.Minimisation): + + if not isinstance(dof, int): + raise TypeError("'dof' must be of type 'int'") + else: + if dof < 0 or dof > 2: + raise ValueError("'dof' must be in range [0, 2]") + + if isinstance(self._protocol, _Protocol.Minimisation) and dof < 2: return self.getRecord( - "ENERGY", time_series, _Units.Energy.kcal_per_mol, block + "ENERGY", + time_series=time_series, + unit=_Units.Energy.kcal_per_mol, + dof=dof, + block=block, ) else: return self.getRecord( - "ETOT", time_series, _Units.Energy.kcal_per_mol, block + "ETOT", + time_series=time_series, + unit=_Units.Energy.kcal_per_mol, + dof=dof, + block=block, ) - def getCurrentTotalEnergy(self, time_series=False): + def getCurrentTotalEnergy(self, time_series=False, dof=0): """ Get the current total energy. @@ -1429,15 +1834,21 @@ def getCurrentTotalEnergy(self, time_series=False): 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). + Returns ------- energy : :class:`Energy ` The total energy. """ - return self.getTotalEnergy(time_series, block=False) + return self.getTotalEnergy(time_series=time_series, dof=dof, block=False) - def getCentreOfMassKineticEnergy(self, time_series=False, block="AUTO"): + def getCentreOfMassKineticEnergy(self, time_series=False, dof=0, block="AUTO"): """ Get the kinetic energy of the centre of mass in translation. @@ -1447,6 +1858,12 @@ def getCentreOfMassKineticEnergy(self, time_series=False, 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). + block : bool Whether to block until the process has finished running. @@ -1456,9 +1873,15 @@ def getCentreOfMassKineticEnergy(self, time_series=False, block="AUTO"): energy : :class:`Energy ` The centre of mass kinetic energy. """ - return self.getRecord("EKCMT", time_series, _Units.Energy.kcal_per_mol, block) + return self.getRecord( + "EKCMT", + time_series=time_series, + unit=_Units.Energy.kcal_per_mol, + dof=dof, + block=block, + ) - def getCurrentCentreOfMassKineticEnergy(self, time_series=False): + def getCurrentCentreOfMassKineticEnergy(self, time_series=False, dof=0): """ Get the current kinetic energy of the centre of mass in translation. @@ -1468,15 +1891,23 @@ def getCurrentCentreOfMassKineticEnergy(self, time_series=False): 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). + Returns ------- energy : :class:`Energy ` The centre of mass kinetic energy. """ - return self.getCentreOfMassKineticEnergy(time_series, block=False) + return self.getCentreOfMassKineticEnergy( + time_series=time_series, dof=dof, block=False + ) - def getVirial(self, time_series=False, block="AUTO"): + def getVirial(self, time_series=False, dof=0, block="AUTO"): """ Get the virial. @@ -1486,6 +1917,12 @@ def getVirial(self, time_series=False, 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). + block : bool Whether to block until the process has finished running. @@ -1495,9 +1932,9 @@ def getVirial(self, time_series=False, block="AUTO"): virial : float The virial. """ - return self.getRecord("VIRIAL", time_series, block) + return self.getRecord("VIRIAL", time_series=time_series, dof=dof, block=block) - def getCurrentVirial(self, time_series=False): + def getCurrentVirial(self, time_series=False, dof=0): """ Get the current virial. @@ -1507,15 +1944,21 @@ def getCurrentVirial(self, time_series=False): 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). + Returns ------- virial : float The virial. """ - return self.getVirial(time_series, block=False) + return self.getVirial(time_series=time_series, dof=dof, block=False) - def getTemperature(self, time_series=False, block="AUTO"): + def getTemperature(self, time_series=False, dof=0, block="AUTO"): """ Get the temperature. @@ -1525,6 +1968,12 @@ def getTemperature(self, time_series=False, 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). + block : bool Whether to block until the process has finished running. @@ -1534,9 +1983,15 @@ def getTemperature(self, time_series=False, block="AUTO"): temperature : :class:`Temperature ` The temperature. """ - return self.getRecord("TEMP(K)", time_series, _Units.Temperature.kelvin, block) + return self.getRecord( + "TEMP(K)", + time_series=time_series, + unit=_Units.Temperature.kelvin, + dof=dof, + block=block, + ) - def getCurrentTemperature(self, time_series=False): + def getCurrentTemperature(self, time_series=False, dof=0): """ Get the current temperature. @@ -1546,15 +2001,21 @@ def getCurrentTemperature(self, time_series=False): 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). + Returns ------- temperature : :class:`Temperature ` The temperature. """ - return self.getTemperature(time_series, block=False) + return self.getTemperature(time_series=time_series, dof=dof, block=False) - def getPressure(self, time_series=False, block="AUTO"): + def getPressure(self, time_series=False, dof=0, block="AUTO"): """ Get the pressure. @@ -1564,6 +2025,12 @@ def getPressure(self, time_series=False, 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). + block : bool Whether to block until the process has finished running. @@ -1573,9 +2040,15 @@ def getPressure(self, time_series=False, block="AUTO"): pressure : :class:`Pressure ` The pressure. """ - return self.getRecord("PRESS", time_series, _Units.Pressure.bar, block) + return self.getRecord( + "PRESS", + time_series=time_series, + unit=_Units.Pressure.bar, + dof=dof, + block=block, + ) - def getCurrentPressure(self, time_series=False): + def getCurrentPressure(self, time_series=False, dof=0): """ Get the current pressure. @@ -1585,15 +2058,21 @@ def getCurrentPressure(self, time_series=False): 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). + Returns ------- pressure : :class:`Pressure ` The pressure. """ - return self.getPressure(time_series, block=False) + return self.getPressure(time_series=time_series, dof=dof, block=False) - def getVolume(self, time_series=False, block="AUTO"): + def getVolume(self, time_series=False, dof=0, block="AUTO"): """ Get the volume. @@ -1603,6 +2082,12 @@ def getVolume(self, time_series=False, 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). + block : bool Whether to block until the process has finished running. @@ -1612,9 +2097,15 @@ def getVolume(self, time_series=False, block="AUTO"): volume : :class:`Volume ` The volume. """ - return self.getRecord("VOLUME", time_series, _Units.Volume.angstrom3, block) + return self.getRecord( + "VOLUME", + time_series=time_series, + unit=_Units.Volume.angstrom3, + dof=dof, + block=block, + ) - def getCurrentVolume(self, time_series=False): + def getCurrentVolume(self, time_series=False, dof=0): """ Get the current volume. @@ -1624,15 +2115,21 @@ def getCurrentVolume(self, time_series=False): 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). + Returns ------- volume : :class:`Volume ` The volume. """ - return self.getVolume(time_series, block=False) + return self.getVolume(time_series=time_series, dof=dof, block=False) - def getDensity(self, time_series=False, block="AUTO"): + def getDensity(self, time_series=False, dof=0, block="AUTO"): """ Get the density. @@ -1642,6 +2139,12 @@ def getDensity(self, time_series=False, 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). + block : bool Whether to block until the process has finished running. @@ -1651,9 +2154,9 @@ def getDensity(self, time_series=False, block="AUTO"): density : float The density. """ - return self.getRecord("DENSITY", time_series, block) + return self.getRecord("DENSITY", time_series=time_series, dof=dof, block=block) - def getCurrentDensity(self, time_series=False): + def getCurrentDensity(self, time_series=False, dof=0): """ Get the current density. @@ -1663,13 +2166,70 @@ def getCurrentDensity(self, time_series=False): 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). + Returns ------- density : float The density. """ - return self.getDensity(time_series, block=False) + return self.getDensity(time_series=time_series, dof=dof, block=False) + + def getDVDL(self, time_series=False, dof=0, block="AUTO"): + """ + Get the gradient of the total energy with respect to lambda. + + Parameters + ---------- + + 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). + + block : bool + Whether to block until the process has finished running. + + Returns + ------- + + 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) + + def getCurrentDVDL(self, time_series=False, dof=0): + """ + Get the current gradient of the total energy with respect to lambda. + + Parameters + ---------- + + 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). + + Returns + ------- + + 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) def stdout(self, n=10): """ @@ -1689,11 +2249,34 @@ 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()) line = line.strip() + # 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 + # Default stdout dictionary. + else: + stdout_dict = self._stdout_dict[0] + stdout_key = self._stdout_key[0] + # Skip empty lines and summary reports. if len(line) > 0 and line[0] != "|" and line[0] != "-": # Flag that we've started recording results. @@ -1706,7 +2289,7 @@ def stdout(self, n=10): # Parse the results. if self._has_results and not self._finished_results: - # The output format is different for minimisation protocols. + # The first line of output has different formatting for minimisation protocols. if isinstance(self._protocol, _Protocol.Minimisation): # No equals sign in the line. if "NSTEP" in line and "=" not in line: @@ -1726,32 +2309,51 @@ def stdout(self, n=10): # The file hasn't been updated. if ( - "NSTEP" in self._stdout_dict - and data[0] == self._stdout_dict["NSTEP"][-1] + "NSTEP" in stdout_dict + and data[0] == stdout_dict["NSTEP"][-1] ): self._finished_results = True continue # Add the timestep and energy records to the dictionary. - self._stdout_dict["NSTEP"] = data[0] - self._stdout_dict["ENERGY"] = data[1] + stdout_dict["NSTEP"] = data[0] + stdout_dict["ENERGY"] = data[1] + + # Add the keys to the mapping + stdout_key["NSTEP"] = "NSTEP" + stdout_key["ENERGY"] = "ENERGY" # Turn off the header flag now that the data has been recorded. self._is_header = False - # All other protocols have output that is formatted as RECORD = VALUE. + # All other records are formatted as RECORD = VALUE. # Use a regex search to split the line into record names and values. records = _re.findall( - r"(\d*\-*\d*\s*[A-Z]+\(*[A-Z]*\)*)\s*=\s*(\-*\d+\.?\d*)", + r"([SC_]*[EEL_]*[RES_]*[VDW_]*\d*\-*\d*\s*[A-Z/]+\(*[A-Z]*\)*)\s*=\s*(\-*\d+\.?\d*)", line.upper(), ) # Append each record to the dictionary. for key, value in records: - # Strip whitespace from the record key. + # Strip whitespace from beginning and end. key = key.strip() - self._stdout_dict[key] = value + + # Format key so it can be re-used for records corresponding to + # different degrees of freedom, which use different abbreviations. + universal_key = ( + key.replace("SC_", "") + .replace(" ", "") + .replace("-", "") + .replace("EELEC", "EEL") + .replace("VDWAALS", "VDW") + ) + + # Store the record using the original key. + stdout_dict[key] = value + + # Map the universal key to the original. + stdout_key[universal_key] = key # Get the current number of lines. num_lines = len(self._stdout) @@ -1773,7 +2375,7 @@ 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): + def _get_stdout_record(self, key, time_series=False, unit=None, dof=0): """ Helper function to get a stdout record from the dictionary. @@ -1781,7 +2383,7 @@ def _get_stdout_record(self, key, time_series=False, unit=None): ---------- key : str - The record key. + The universal record key. time_series : bool Whether to return a time series of records. @@ -1789,6 +2391,12 @@ def _get_stdout_record(self, key, time_series=False, unit=None): 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). + Returns ------- @@ -1812,18 +2420,34 @@ def _get_stdout_record(self, key, time_series=False, unit=None): 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'") + else: + if dof < 0 or dof > 2: + raise ValueError("'dof' must be in range [0, 2]") + + # Extract the dictionary of stdout records for the specified degree of freedom. + stdout_dict = self._stdout_dict[dof] + + # Map the universal key to the original key used for this degree of freedom. + try: + key = self._stdout_key[dof][key] + except: + return None + # Return the list of dictionary values. if time_series: try: if key == "NSTEP": - return [int(x) for x in self._stdout_dict[key]] + return [int(x) for x in stdout_dict[key]] else: if unit is None: - return [float(x) for x in self._stdout_dict[key]] + return [float(x) for x in stdout_dict[key]] else: return [ (float(x) * unit)._to_default_unit() - for x in self._stdout_dict[key] + for x in stdout_dict[key] ] except KeyError: @@ -1833,14 +2457,12 @@ def _get_stdout_record(self, key, time_series=False, unit=None): else: try: if key == "NSTEP": - return int(self._stdout_dict[key][-1]) + return int(stdout_dict[key][-1]) else: if unit is None: - return float(self._stdout_dict[key][-1]) + return float(stdout_dict[key][-1]) else: - return ( - float(self._stdout_dict[key][-1]) * unit - )._to_default_unit() + return (float(stdout_dict[key][-1]) * unit)._to_default_unit() except KeyError: return None diff --git a/tests/Sandpit/Exscientia/Process/test_amber.py b/tests/Sandpit/Exscientia/Process/test_amber.py index c12c0b899..d31f029de 100644 --- a/tests/Sandpit/Exscientia/Process/test_amber.py +++ b/tests/Sandpit/Exscientia/Process/test_amber.py @@ -4,6 +4,7 @@ import os import pytest +import shutil # Make sure AMBER is installed. if BSS._amber_home is not None: @@ -240,3 +241,52 @@ def run_process(system, protocol, check_data=False): for k, v in data.items(): assert len(v) == nrec + + +@pytest.mark.skipif(has_amber is False, reason="Requires AMBER to be installed.") +@pytest.mark.parametrize( + "protocol", [BSS.Protocol.FreeEnergy(), BSS.Protocol.FreeEnergyMinimisation()] +) +def test_parse_fep_output(system, protocol): + """Make sure that we can correctly parse AMBER FEP output.""" + + # Copy the system. + system_copy = system.copy() + + # Decouple a single molecule in the system. + mol = system_copy[0] + mol = BSS.Align.decouple(mol) + system_copy.updateMolecule(0, mol) + + # Create a process using any system and the protocol. + process = BSS.Process.Amber(system_copy, protocol) + + # Copy the existing output file into the working directory. + shutil.copyfile( + "tests/Sandpit/Exscientia/output/amber_fep.out", + 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) + + # Make sure NSTEP is present. + assert "NSTEP" in records0 + + # Get the number of records. + num_records = len(records0["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()): + assert len(v0) == len(v1) == num_records + + # Now check that are records for the softcore region contain the correct + # number of values. + for v in records2.values(): + assert len(v) == num_records diff --git a/tests/Sandpit/Exscientia/output/amber_fep.out b/tests/Sandpit/Exscientia/output/amber_fep.out new file mode 100644 index 000000000..4be9d692f --- /dev/null +++ b/tests/Sandpit/Exscientia/output/amber_fep.out @@ -0,0 +1,17181 @@ + + ------------------------------------------------------- + Amber 20 PMEMD 2020 + ------------------------------------------------------- + +| PMEMD implementation of SANDER, Release 18 + +| Executable base on git commit: 5582ead046263fa35196b75ad7a34d5162126b1e +| Compiled date/time: Thu Dec 22 17:21:43 2022 +| Compiled on: rioja-rutgers-edu +| Compiled by: taisung + +| Run on 04/25/2023 at 10:37:33 + +| Executable path: /exs/shared/software/amber/gpu/amber-drug-discovery-boost/bin/pmemd.cuda +| Working directory: /tmp/tmpjmpap1nm +| Hostname: gaia-login0 + + [-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 + + + 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. +| 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 +| of AMBER, please cite the following in addition to +| the regular AMBER citations: +| +| - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan +| Poole; Scott Le Grand; Ross C. Walker "Routine +| microsecond molecular dynamics simulations with +| AMBER - Part II: Particle Mesh Ewald", J. Chem. +| Theory Comput., 2013, 9 (9), pp3878-3888, +| DOI: 10.1021/ct400314y. +| +| - Andreas W. Goetz; Mark J. Williamson; Dong Xu; +| Duncan Poole; Scott Le Grand; Ross C. Walker +| "Routine microsecond molecular dynamics simulations +| with AMBER - Part I: Generalized Born", J. Chem. +| Theory Comput., 2012, 8 (5), pp1542-1555. +| +| - Scott Le Grand; Andreas W. Goetz; Ross C. Walker +| "SPFP: Speed without compromise - a mixed precision +| model for GPU accelerated molecular dynamics +| simulations.", Comp. Phys. Comm., 2013, 184 +| 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 +| GPU citations: +| +| - Daniel J. Mermelstein; Charles Lin; Gard Nelson; +| Rachael Kretsch; J. Andrew McCammon; Ross C. Walker +| "Fast and Flexible GPU Accelerated Binding +| Free Energy Calculations within the AMBER Molecular +| Dynamics Package" J. Comp. Chem., 2018, +| DOI: 10.1002/jcc.25187 +| +| - Tai-Sung Lee; Yuan Hu; Brad Sherborne; Zhuyan Guo; +| Darrin M. York +| "Toward Fast and Accurate Binding Affinity Prediction with +| pmemdGTI: An Efficient Implementation of GPU-Accelerated +| Thermodynamic Integration" +| J. Chem. Theory Comput., 2017, 13 (7), 3077 +| +| +|-------------------------------------------------------- + +|------------------- GPU DEVICE INFO -------------------- +| +| CUDA_VISIBLE_DEVICES: not set +| CUDA Capable Devices Detected: 1 +| 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 +| +|-------------------------------------------------------- + + +| Conditional Compilation Defines Used: +| PUBFFT +| BINTRAJ +| CUDA +| EMIL + +| Largest sphere to fit in unit cell has radius = 20.000 + +| New format PARM file being parsed. +| Version = 1.000 Date = 04/25/23 Time = 10:37:29 + +| Note: 1-4 EEL scale factors are being read from the topology file. + +| Note: 1-4 VDW scale factors are being read from the topology file. +| Duplicated 0 dihedrals + +| Duplicated 0 dihedrals + +-------------------------------------------------------------------------------- + 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 + NCOPY = 0 + +| Coordinate Index Table dimensions: 8 8 8 +| Direct force subcell size = 5.0000 5.0000 5.0000 + + BOX TYPE: RECTILINEAR + +-------------------------------------------------------------------------------- + 2. CONTROL DATA FOR THE RUN +-------------------------------------------------------------------------------- + + + +General flags: + imin = 0, nmropt = 0 + +Nature and format of input: + ntx = 1, irest = 0, ntrx = 1 + +Nature and format of output: + ntxo = 2, ntpr = 200, ntrx = 1, ntwr = 1000 + iwrap = 1, ntwx = 1000, ntwv = 0, ntwe = 0 + ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 + +Potential function: + ntf = 1, ntb = 1, 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 + +Molecular dynamics: + nstlim = 100000, nscm = 1000, 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 + +SHAKE: + ntc = 2, jfastw = 0 + tol = 0.00001 + +Free energy options: + icfe = 1, ifsc = 1, klambda = 1 + clambda = 0.0000, scalpha = 0.5000, scbeta = 12.0000 + sceeorder = 2 + dynlmb = 0.0000 logdvdl = 0 + +| Intermolecular bonds treatment: +| no_intermolecular_bonds = 1 + +| Energy averages sample interval: +| ene_avg_sampling = 200 + +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 + Alpha = 90.000 Beta = 90.000 Gamma = 90.000 + NFFT1 = 40 NFFT2 = 40 NFFT3 = 40 + 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 + +|-------------------------------------------------------------------------------------------- +| 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 +|-------------------------------------------------------------------------------------------- + + +-------------------------------------------------------------------------------- + 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. + 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 + + Sum of charges for TI region 1 = 0.00000000 + Skip neutralizing charges... + + + Sum of charges for TI region 2 = -0.00000000 + Skip neutralizing charges... + +| Dynamic Memory, Types Used: +| Reals 363361 +| Integers 277334 + +| Nonbonded Pairs Initial Allocation: 1084660 + +| GPU memory information (estimate): +| KB of GPU memory in use: 44317 +| KB of CPU memory in use: 14077 + +-------------------------------------------------------------------------------- + 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 + ------------------------------------------------------------------------------ + + +| 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 + + + 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 + ------------------------------------------------------------------------------ + + 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 + ------------------------------------------------------------------------------ + + +| 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: +| +| 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 + +| 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 all steps: +| Elapsed(s) = 34.27 Per Step(ms) = 0.34 +| ns/day = 504.29 seconds/ns = 171.33 +| ----------------------------------------------------- + +| Setup CPU time: 0.26 seconds +| NonSetup CPU time: 34.12 seconds +| Total CPU time: 34.38 seconds 0.01 hours + +| Setup wall time: 0 seconds +| NonSetup wall time: 34 seconds +| Total wall time: 34 seconds 0.01 hours diff --git a/tests/Sandpit/Exscientia/output/amber_fep_min.out b/tests/Sandpit/Exscientia/output/amber_fep_min.out new file mode 100644 index 000000000..ab624de02 --- /dev/null +++ b/tests/Sandpit/Exscientia/output/amber_fep_min.out @@ -0,0 +1,2059 @@ + + ------------------------------------------------------- + Amber 20 PMEMD 2020 + ------------------------------------------------------- + +| PMEMD implementation of SANDER, Release 18 + +| Executable base on git commit: 5582ead046263fa35196b75ad7a34d5162126b1e +| Compiled date/time: Thu Dec 22 17:21:43 2022 +| Compiled on: rioja-rutgers-edu +| Compiled by: taisung + +| Run on 04/26/2023 at 09:32:12 + +| Executable path: /exs/shared/software/amber/gpu/amber-drug-discovery-boost/bin/pmemd.cuda +| Working directory: /tmp/tmpa3w_fsqn +| Hostname: gaia-login0 + + [-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: mdcrd +| MDINFO: amber.nrg +| MDFRC: mdfrc + + + Here is the input file: + +FreeEnergyMinimisation +&cntrl + ntpr=200, + ntxo=2, + irest=0, + ntx=1, + imin=1, + ntmin=2, + maxcyc=10000, + ncyc=1000, + cut=8.0, + iwrap=1, + icfe=1, + ifsc=1, + ntf=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="@6481-6485", + timask2="@6486-6491", + scmask1="", + scmask2="@6491", + noshakemask="", +/ + + +Note: ig = -1. Setting random seed to 54474 based on wallclock time in + microseconds. +| 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 +| of AMBER, please cite the following in addition to +| the regular AMBER citations: +| +| - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan +| Poole; Scott Le Grand; Ross C. Walker "Routine +| microsecond molecular dynamics simulations with +| AMBER - Part II: Particle Mesh Ewald", J. Chem. +| Theory Comput., 2013, 9 (9), pp3878-3888, +| DOI: 10.1021/ct400314y. +| +| - Andreas W. Goetz; Mark J. Williamson; Dong Xu; +| Duncan Poole; Scott Le Grand; Ross C. Walker +| "Routine microsecond molecular dynamics simulations +| with AMBER - Part I: Generalized Born", J. Chem. +| Theory Comput., 2012, 8 (5), pp1542-1555. +| +| - Scott Le Grand; Andreas W. Goetz; Ross C. Walker +| "SPFP: Speed without compromise - a mixed precision +| model for GPU accelerated molecular dynamics +| simulations.", Comp. Phys. Comm., 2013, 184 +| 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 +| GPU citations: +| +| - Daniel J. Mermelstein; Charles Lin; Gard Nelson; +| Rachael Kretsch; J. Andrew McCammon; Ross C. Walker +| "Fast and Flexible GPU Accelerated Binding +| Free Energy Calculations within the AMBER Molecular +| Dynamics Package" J. Comp. Chem., 2018, +| DOI: 10.1002/jcc.25187 +| +| - Tai-Sung Lee; Yuan Hu; Brad Sherborne; Zhuyan Guo; +| Darrin M. York +| "Toward Fast and Accurate Binding Affinity Prediction with +| pmemdGTI: An Efficient Implementation of GPU-Accelerated +| Thermodynamic Integration" +| J. Chem. Theory Comput., 2017, 13 (7), 3077 +| +| +|-------------------------------------------------------- + +|------------------- GPU DEVICE INFO -------------------- +| +| CUDA_VISIBLE_DEVICES: not set +| CUDA Capable Devices Detected: 1 +| 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 +| +|-------------------------------------------------------- + + +| Conditional Compilation Defines Used: +| PUBFFT +| BINTRAJ +| CUDA +| EMIL + +| Largest sphere to fit in unit cell has radius = 20.000 + +| New format PARM file being parsed. +| Version = 1.000 Date = 04/26/23 Time = 09:32:04 + +| Note: 1-4 EEL scale factors are being read from the topology file. + +| Note: 1-4 VDW scale factors are being read from the topology file. +| Duplicated 0 dihedrals + +| Duplicated 0 dihedrals + +-------------------------------------------------------------------------------- + 1. RESOURCE USE: +-------------------------------------------------------------------------------- + + getting new box info from bottom of inpcrd + NATOM = 6491 NTYPES = 7 NBONH = 6488 MBONA = 1 + NTHETH = 13 MTHETA = 0 NPHIH = 3 MPHIA = 0 + NHPARM = 0 NPARM = 0 NNB = 8667 NRES = 2162 + NBONA = 1 NTHETA = 0 NPHIA = 0 NUMBND = 5 + NUMANG = 3 NPTRA = 1 NATYP = 8 NPHB = 0 + IFBOX = 1 NMXRS = 6 IFCAP = 0 NEXTRA = 0 + NCOPY = 0 + +| Coordinate Index Table dimensions: 8 8 8 +| Direct force subcell size = 5.0000 5.0000 5.0000 + + BOX TYPE: RECTILINEAR + +-------------------------------------------------------------------------------- + 2. CONTROL DATA FOR THE RUN +-------------------------------------------------------------------------------- + + + +General flags: + imin = 1, nmropt = 0 + +Nature and format of input: + ntx = 1, irest = 0, ntrx = 1 + +Nature and format of output: + ntxo = 2, ntpr = 200, ntrx = 1, ntwr = 1 + iwrap = 1, ntwx = 0, ntwv = 0, ntwe = 0 + ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 + +Potential function: + ntf = 1, ntb = 1, 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 + +Energy minimization: + maxcyc = 10000, ncyc = 1000, ntmin = 2 + dx0 = 0.01000, drms = 0.00010 + +Free energy options: + icfe = 1, ifsc = 1, klambda = 1 + clambda = 0.0000, scalpha = 0.5000, scbeta = 12.0000 + sceeorder = 2 + dynlmb = 0.0000 logdvdl = 0 + +| Intermolecular bonds treatment: +| no_intermolecular_bonds = 1 + +| Energy averages sample interval: +| ene_avg_sampling = 1 + +Ewald parameters: + verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 + vdwmeth = 1, eedmeth = 1, netfrc = 0 + Box X = 40.000 Box Y = 40.000 Box Z = 40.000 + Alpha = 90.000 Beta = 90.000 Gamma = 90.000 + NFFT1 = 40 NFFT2 = 40 NFFT3 = 40 + Cutoff= 8.000 Tol =0.100E-04 + Ewald Coefficient = 0.34864 + Interpolation order = 4 + TI Mask 1 @6481-6485; matches 5 atoms + TI Mask 2 @6486-6491; matches 6 atoms + TI region 1: 6485 atoms + TI region 2: 6486 atoms + SC Mask 2 @6491; matches 1 atoms +| mismatched mass: atom #1, mass #1, atom #2, mass #26482 1.00796487 15.9994 +| gti_syn_mass has been set to 0 + +|-------------------------------------------------------------------------------------------- +| 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 +|-------------------------------------------------------------------------------------------- + + +-------------------------------------------------------------------------------- + 3. ATOMIC COORDINATES AND VELOCITIES +-------------------------------------------------------------------------------- + + + begin time read from input coords = 0.000 ps + + + Number of triangulated 3-point waters found: 2160 + Number of shake restraints removed in TI region 1 : 0 + Number of shake restraints removed in TI region 2 : 0 + + Sum of charges for TI region 1 = -0.00000000 + Skip neutralizing charges... + + + Sum of charges for TI region 2 = -0.00000000 + Skip neutralizing charges... + +| Dynamic Memory, Types Used: +| Reals 343770 +| Integers 277189 + +| Nonbonded Pairs Initial Allocation: 1084159 + +| GPU memory information (estimate): +| KB of GPU memory in use: 24829 +| KB of CPU memory in use: 14077 + +-------------------------------------------------------------------------------- + 4. RESULTS +-------------------------------------------------------------------------------- + + +| TI region 1 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 1 1.1499E+04 1.3559E+02 3.3411E+03 O 4411 + + BOND = 21543.4552 ANGLE = 3.3520 DIHED = 0.0000 + VDWAALS = 14714.9925 EEL = -24763.0744 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.5181 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 1 1.1499E+04 1.3559E+02 3.3411E+03 O 4411 + + BOND = 21543.4552 ANGLE = 3.3520 DIHED = 0.0000 + VDWAALS = 14714.9925 EEL = -24763.0744 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.5181 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 7.9803 + SC_BOND= 6.0790 SC_ANGLE= 1.9012 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 ENERGY RMS GMAX NAME NUMBER + 200 -2.5313E+04 7.4760E-01 4.8672E+00 H2 540 + + BOND = 1704.8992 ANGLE = 3.3525 DIHED = 0.0000 + VDWAALS = 3760.4348 EEL = -30781.6359 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.1081 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 200 -2.5313E+04 7.4760E-01 4.8672E+00 H2 540 + + BOND = 1704.8992 ANGLE = 3.3525 DIHED = 0.0000 + VDWAALS = 3760.4348 EEL = -30781.6359 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.1081 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 0.0004 + SC_BOND= 0.0000 SC_ANGLE= 0.0000 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 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 400 -2.5996E+04 4.0016E-01 3.2874E+00 H1 1691 + + BOND = 1824.6795 ANGLE = 3.3523 DIHED = 0.0000 + VDWAALS = 4020.7338 EEL = -31845.2484 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.3625 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 400 -2.5996E+04 4.0016E-01 3.2874E+00 H1 1691 + + BOND = 1824.6795 ANGLE = 3.3523 DIHED = 0.0000 + VDWAALS = 4020.7338 EEL = -31845.2484 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.3625 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 0.0002 + SC_BOND= 0.0000 SC_ANGLE= 0.0000 SC_DIHED = 0.0002 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 600 -2.6340E+04 3.0200E-01 3.1083E+00 H1 6098 + + BOND = 1891.7485 ANGLE = 3.3522 DIHED = 0.0000 + VDWAALS = 4243.2699 EEL = -32478.7110 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.4309 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 600 -2.6340E+04 3.0200E-01 3.1083E+00 H1 6098 + + BOND = 1891.7485 ANGLE = 3.3522 DIHED = 0.0000 + VDWAALS = 4243.2699 EEL = -32478.7110 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.4309 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 0.0001 + SC_BOND= 0.0000 SC_ANGLE= 0.0000 SC_DIHED = 0.0001 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 800 -2.6554E+04 1.0464E+00 5.1517E+00 H2 1476 + + BOND = 2010.3193 ANGLE = 3.3521 DIHED = 0.0000 + VDWAALS = 4400.9632 EEL = -32968.7103 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.4135 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 800 -2.6554E+04 1.0464E+00 5.1517E+00 H2 1476 + + BOND = 2010.3193 ANGLE = 3.3521 DIHED = 0.0000 + VDWAALS = 4400.9632 EEL = -32968.7103 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.4135 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 0.0001 + SC_BOND= 0.0000 SC_ANGLE= 0.0000 SC_DIHED = 0.0001 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 1000 -2.6715E+04 2.2513E-01 2.1955E+00 H1 4319 + + BOND = 1970.1512 ANGLE = 3.3521 DIHED = 0.0000 + VDWAALS = 4521.0533 EEL = -33209.6105 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.3816 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 1000 -2.6715E+04 2.2513E-01 2.1955E+00 H1 4319 + + BOND = 1970.1512 ANGLE = 3.3521 DIHED = 0.0000 + VDWAALS = 4521.0533 EEL = -33209.6105 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.3816 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 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 ENERGY RMS GMAX NAME NUMBER + 1200 -2.6835E+04 5.8174E-01 2.8164E+00 H1 4166 + + BOND = 2038.3518 ANGLE = 3.3521 DIHED = 0.0000 + VDWAALS = 4617.6099 EEL = -33494.8132 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.3747 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 1200 -2.6835E+04 5.8174E-01 2.8164E+00 H1 4166 + + BOND = 2038.3518 ANGLE = 3.3521 DIHED = 0.0000 + VDWAALS = 4617.6099 EEL = -33494.8132 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.3747 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 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 ENERGY RMS GMAX NAME NUMBER + 1400 -2.6936E+04 2.3301E-01 2.0474E+00 H2 3969 + + BOND = 2032.9094 ANGLE = 3.3522 DIHED = 0.0000 + VDWAALS = 4697.3766 EEL = -33669.5917 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.3875 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 1400 -2.6936E+04 2.3301E-01 2.0474E+00 H2 3969 + + BOND = 2032.9094 ANGLE = 3.3522 DIHED = 0.0000 + VDWAALS = 4697.3766 EEL = -33669.5917 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.3875 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 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 ENERGY RMS GMAX NAME NUMBER + 1600 -2.7019E+04 1.6148E-01 1.6976E+00 H2 4251 + + BOND = 2043.4513 ANGLE = 3.3522 DIHED = 0.0000 + VDWAALS = 4771.5801 EEL = -33837.4569 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.3980 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 1600 -2.7019E+04 1.6148E-01 1.6976E+00 H2 4251 + + BOND = 2043.4513 ANGLE = 3.3522 DIHED = 0.0000 + VDWAALS = 4771.5801 EEL = -33837.4569 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.3980 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 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 ENERGY RMS GMAX NAME NUMBER + 1800 -2.7089E+04 1.6200E-01 2.3338E+00 H2 2775 + + BOND = 2060.9356 ANGLE = 3.3522 DIHED = 0.0000 + VDWAALS = 4838.2339 EEL = -33992.0185 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.3987 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 1800 -2.7089E+04 1.6200E-01 2.3338E+00 H2 2775 + + BOND = 2060.9356 ANGLE = 3.3522 DIHED = 0.0000 + VDWAALS = 4838.2339 EEL = -33992.0185 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.3987 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 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 ENERGY RMS GMAX NAME NUMBER + 2000 -2.7149E+04 4.1294E-01 2.1239E+00 H2 3417 + + BOND = 2045.0517 ANGLE = 3.3522 DIHED = 0.0000 + VDWAALS = 4898.7041 EEL = -34096.6041 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.3837 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 2000 -2.7149E+04 4.1294E-01 2.1239E+00 H2 3417 + + BOND = 2045.0517 ANGLE = 3.3522 DIHED = 0.0000 + VDWAALS = 4898.7041 EEL = -34096.6041 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.3837 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 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 ENERGY RMS GMAX NAME NUMBER + 2200 -2.7200E+04 1.6472E-01 1.4876E+00 H1 2936 + + BOND = 2075.3102 ANGLE = 3.3522 DIHED = 0.0000 + VDWAALS = 4947.6372 EEL = -34226.4572 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.3495 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 2200 -2.7200E+04 1.6472E-01 1.4876E+00 H1 2936 + + BOND = 2075.3102 ANGLE = 3.3522 DIHED = 0.0000 + VDWAALS = 4947.6372 EEL = -34226.4572 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.3495 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 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 ENERGY RMS GMAX NAME NUMBER + 2400 -2.7247E+04 1.5303E-01 2.1312E+00 H1 2936 + + BOND = 2086.6480 ANGLE = 3.3522 DIHED = 0.0000 + VDWAALS = 4989.7635 EEL = -34326.3429 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.3221 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 2400 -2.7247E+04 1.5303E-01 2.1312E+00 H1 2936 + + BOND = 2086.6480 ANGLE = 3.3522 DIHED = 0.0000 + VDWAALS = 4989.7635 EEL = -34326.3429 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.3221 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 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 ENERGY RMS GMAX NAME NUMBER + 2600 -2.7289E+04 4.3080E-01 2.3542E+00 H2 3417 + + BOND = 2130.7597 ANGLE = 3.3522 DIHED = 0.0000 + VDWAALS = 5029.8658 EEL = -34452.8365 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.3194 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 2600 -2.7289E+04 4.3080E-01 2.3542E+00 H2 3417 + + BOND = 2130.7597 ANGLE = 3.3522 DIHED = 0.0000 + VDWAALS = 5029.8658 EEL = -34452.8365 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.3194 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 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 ENERGY RMS GMAX NAME NUMBER + 2800 -2.7325E+04 1.8008E-01 1.3887E+00 H2 1929 + + BOND = 2121.1833 ANGLE = 3.3522 DIHED = 0.0000 + VDWAALS = 5067.2455 EEL = -34516.5502 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.3215 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 2800 -2.7325E+04 1.8008E-01 1.3887E+00 H2 1929 + + BOND = 2121.1833 ANGLE = 3.3522 DIHED = 0.0000 + VDWAALS = 5067.2455 EEL = -34516.5502 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.3215 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 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 ENERGY RMS GMAX NAME NUMBER + 3000 -2.7356E+04 1.0391E-01 1.5075E+00 H2 1929 + + BOND = 2121.2322 ANGLE = 3.3522 DIHED = 0.0000 + VDWAALS = 5100.8429 EEL = -34581.5094 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.3315 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 3000 -2.7356E+04 1.0391E-01 1.5075E+00 H2 1929 + + BOND = 2121.2322 ANGLE = 3.3522 DIHED = 0.0000 + VDWAALS = 5100.8429 EEL = -34581.5094 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.3315 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 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 ENERGY RMS GMAX NAME NUMBER + 3200 -2.7386E+04 1.0960E-01 1.8598E+00 H2 3018 + + BOND = 2129.4279 ANGLE = 3.3522 DIHED = 0.0000 + VDWAALS = 5131.7968 EEL = -34650.4821 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.3688 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 3200 -2.7386E+04 1.0960E-01 1.8598E+00 H2 3018 + + BOND = 2129.4279 ANGLE = 3.3522 DIHED = 0.0000 + VDWAALS = 5131.7968 EEL = -34650.4821 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.3688 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 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 ENERGY RMS GMAX NAME NUMBER + 3400 -2.7417E+04 2.6815E-01 2.3406E+00 H2 6192 + + BOND = 2116.6091 ANGLE = 3.3522 DIHED = 0.0000 + VDWAALS = 5159.9546 EEL = -34697.1378 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.4091 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 3400 -2.7417E+04 2.6815E-01 2.3406E+00 H2 6192 + + BOND = 2116.6091 ANGLE = 3.3522 DIHED = 0.0000 + VDWAALS = 5159.9546 EEL = -34697.1378 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.4091 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 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 ENERGY RMS GMAX NAME NUMBER + 3600 -2.7449E+04 1.6588E-01 2.7897E+00 H1 1433 + + BOND = 2130.5995 ANGLE = 3.3523 DIHED = 0.0000 + VDWAALS = 5186.4139 EEL = -34769.2096 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.3908 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 3600 -2.7449E+04 1.6588E-01 2.7897E+00 H1 1433 + + BOND = 2130.5995 ANGLE = 3.3523 DIHED = 0.0000 + VDWAALS = 5186.4139 EEL = -34769.2096 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.3908 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 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 ENERGY RMS GMAX NAME NUMBER + 3800 -2.7476E+04 1.0466E-01 1.2861E+00 H1 6191 + + BOND = 2141.8324 ANGLE = 3.3523 DIHED = 0.0000 + VDWAALS = 5211.1123 EEL = -34832.4374 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.3635 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 3800 -2.7476E+04 1.0466E-01 1.2861E+00 H1 6191 + + BOND = 2141.8324 ANGLE = 3.3523 DIHED = 0.0000 + VDWAALS = 5211.1123 EEL = -34832.4374 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.3635 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 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 ENERGY RMS GMAX NAME NUMBER + 4000 -2.7499E+04 2.8003E-01 1.6410E+00 H2 3417 + + BOND = 2168.8902 ANGLE = 3.3523 DIHED = 0.0000 + VDWAALS = 5231.0318 EEL = -34902.1200 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.3344 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 4000 -2.7499E+04 2.8003E-01 1.6410E+00 H2 3417 + + BOND = 2168.8902 ANGLE = 3.3523 DIHED = 0.0000 + VDWAALS = 5231.0318 EEL = -34902.1200 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.3344 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 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 ENERGY RMS GMAX NAME NUMBER + 4200 -2.7521E+04 1.8689E-01 2.0019E+00 H2 318 + + BOND = 2166.4459 ANGLE = 3.3524 DIHED = 0.0000 + VDWAALS = 5247.5300 EEL = -34938.1821 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.3046 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 4200 -2.7521E+04 1.8689E-01 2.0019E+00 H2 318 + + BOND = 2166.4459 ANGLE = 3.3524 DIHED = 0.0000 + VDWAALS = 5247.5300 EEL = -34938.1821 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.3046 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 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 ENERGY RMS GMAX NAME NUMBER + 4400 -2.7542E+04 8.3454E-02 1.9473E+00 H1 3059 + + BOND = 2160.8042 ANGLE = 3.3524 DIHED = 0.0000 + VDWAALS = 5263.3079 EEL = -34969.3209 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.2720 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 4400 -2.7542E+04 8.3454E-02 1.9473E+00 H1 3059 + + BOND = 2160.8042 ANGLE = 3.3524 DIHED = 0.0000 + VDWAALS = 5263.3079 EEL = -34969.3209 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.2720 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 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 ENERGY RMS GMAX NAME NUMBER + 4600 -2.7560E+04 2.4918E-01 1.5941E+00 H1 3059 + + BOND = 2147.2125 ANGLE = 3.3524 DIHED = 0.0000 + VDWAALS = 5279.1747 EEL = -34990.0673 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.2387 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 4600 -2.7560E+04 2.4918E-01 1.5941E+00 H1 3059 + + BOND = 2147.2125 ANGLE = 3.3524 DIHED = 0.0000 + VDWAALS = 5279.1747 EEL = -34990.0673 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.2387 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 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 ENERGY RMS GMAX NAME NUMBER + 4800 -2.7578E+04 1.0279E-01 1.6598E+00 H2 6405 + + BOND = 2161.9475 ANGLE = 3.3525 DIHED = 0.0000 + VDWAALS = 5294.1524 EEL = -35037.1418 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.2069 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 4800 -2.7578E+04 1.0279E-01 1.6598E+00 H2 6405 + + BOND = 2161.9475 ANGLE = 3.3525 DIHED = 0.0000 + VDWAALS = 5294.1524 EEL = -35037.1418 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.2069 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 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 ENERGY RMS GMAX NAME NUMBER + 5000 -2.7596E+04 3.2144E-01 2.0369E+00 H1 6404 + + BOND = 2191.7135 ANGLE = 3.3525 DIHED = 0.0000 + VDWAALS = 5309.5135 EEL = -35100.2438 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.1775 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 5000 -2.7596E+04 3.2144E-01 2.0369E+00 H1 6404 + + BOND = 2191.7135 ANGLE = 3.3525 DIHED = 0.0000 + VDWAALS = 5309.5135 EEL = -35100.2438 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.1775 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 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 ENERGY RMS GMAX NAME NUMBER + 5200 -2.7615E+04 2.3273E-01 1.7487E+00 H1 50 + + BOND = 2189.1502 ANGLE = 3.3525 DIHED = 0.0000 + VDWAALS = 5324.9049 EEL = -35132.5404 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.1497 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 5200 -2.7615E+04 2.3273E-01 1.7487E+00 H1 50 + + BOND = 2189.1502 ANGLE = 3.3525 DIHED = 0.0000 + VDWAALS = 5324.9049 EEL = -35132.5404 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.1497 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 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 ENERGY RMS GMAX NAME NUMBER + 5400 -2.7634E+04 1.0396E-01 1.5977E+00 H1 4895 + + BOND = 2182.7028 ANGLE = 3.3525 DIHED = 0.0000 + VDWAALS = 5340.1326 EEL = -35160.0420 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.1214 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 5400 -2.7634E+04 1.0396E-01 1.5977E+00 H1 4895 + + BOND = 2182.7028 ANGLE = 3.3525 DIHED = 0.0000 + VDWAALS = 5340.1326 EEL = -35160.0420 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.1214 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 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 ENERGY RMS GMAX NAME NUMBER + 5600 -2.7651E+04 3.1411E-01 1.7089E+00 H1 4832 + + BOND = 2161.1523 ANGLE = 3.3526 DIHED = 0.0000 + VDWAALS = 5354.7197 EEL = -35170.5622 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.0928 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 5600 -2.7651E+04 3.1411E-01 1.7089E+00 H1 4832 + + BOND = 2161.1523 ANGLE = 3.3526 DIHED = 0.0000 + VDWAALS = 5354.7197 EEL = -35170.5622 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.0928 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 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 ENERGY RMS GMAX NAME NUMBER + 5800 -2.7666E+04 2.2644E-01 1.2263E+00 H1 4832 + + BOND = 2170.4279 ANGLE = 3.3526 DIHED = 0.0000 + VDWAALS = 5369.4205 EEL = -35208.8913 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.0582 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 5800 -2.7666E+04 2.2644E-01 1.2263E+00 H1 4832 + + BOND = 2170.4279 ANGLE = 3.3526 DIHED = 0.0000 + VDWAALS = 5369.4205 EEL = -35208.8913 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.0582 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 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 ENERGY RMS GMAX NAME NUMBER + 6000 -2.7678E+04 1.6714E-01 9.6218E-01 H2 3003 + + BOND = 2177.5210 ANGLE = 3.3526 DIHED = 0.0000 + VDWAALS = 5381.1876 EEL = -35240.3918 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.0267 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 6000 -2.7678E+04 1.6714E-01 9.6218E-01 H2 3003 + + BOND = 2177.5210 ANGLE = 3.3526 DIHED = 0.0000 + VDWAALS = 5381.1876 EEL = -35240.3918 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 39.0267 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 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 ENERGY RMS GMAX NAME NUMBER + 6200 -2.7690E+04 6.4074E-02 9.6690E-01 O 3940 + + BOND = 2189.2849 ANGLE = 3.3526 DIHED = 0.0000 + VDWAALS = 5389.9157 EEL = -35272.7892 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.9981 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 6200 -2.7690E+04 6.4074E-02 9.6690E-01 O 3940 + + BOND = 2189.2849 ANGLE = 3.3526 DIHED = 0.0000 + VDWAALS = 5389.9157 EEL = -35272.7892 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.9981 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 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 ENERGY RMS GMAX NAME NUMBER + 6400 -2.7702E+04 2.2123E-01 1.3664E+00 H1 4832 + + BOND = 2207.2116 ANGLE = 3.3527 DIHED = 0.0000 + VDWAALS = 5396.5875 EEL = -35308.9058 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.9712 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 6400 -2.7702E+04 2.2123E-01 1.3664E+00 H1 4832 + + BOND = 2207.2116 ANGLE = 3.3527 DIHED = 0.0000 + VDWAALS = 5396.5875 EEL = -35308.9058 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.9712 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 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 ENERGY RMS GMAX NAME NUMBER + 6600 -2.7713E+04 1.6008E-01 1.2019E+00 H1 2558 + + BOND = 2204.7385 ANGLE = 3.3527 DIHED = 0.0000 + VDWAALS = 5401.8316 EEL = -35323.1978 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.9477 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 6600 -2.7713E+04 1.6008E-01 1.2019E+00 H1 2558 + + BOND = 2204.7385 ANGLE = 3.3527 DIHED = 0.0000 + VDWAALS = 5401.8316 EEL = -35323.1978 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.9477 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 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 ENERGY RMS GMAX NAME NUMBER + 6800 -2.7724E+04 5.9749E-02 8.4824E-01 H2 3363 + + BOND = 2197.5682 ANGLE = 3.3527 DIHED = 0.0000 + VDWAALS = 5407.0909 EEL = -35331.7572 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.9336 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 6800 -2.7724E+04 5.9749E-02 8.4824E-01 H2 3363 + + BOND = 2197.5682 ANGLE = 3.3527 DIHED = 0.0000 + VDWAALS = 5407.0909 EEL = -35331.7572 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.9336 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 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 ENERGY RMS GMAX NAME NUMBER + 7000 -2.7734E+04 6.3562E-02 1.1188E+00 H1 6407 + + BOND = 2200.1967 ANGLE = 3.3527 DIHED = 0.0000 + VDWAALS = 5412.2633 EEL = -35349.4606 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.9218 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 7000 -2.7734E+04 6.3562E-02 1.1188E+00 H1 6407 + + BOND = 2200.1967 ANGLE = 3.3527 DIHED = 0.0000 + VDWAALS = 5412.2633 EEL = -35349.4606 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.9218 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 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 ENERGY RMS GMAX NAME NUMBER + 7200 -2.7743E+04 9.4737E-02 1.4149E+00 H1 6407 + + BOND = 2194.8038 ANGLE = 3.3527 DIHED = 0.0000 + VDWAALS = 5416.9807 EEL = -35358.5061 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.9115 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 7200 -2.7743E+04 9.4737E-02 1.4149E+00 H1 6407 + + BOND = 2194.8038 ANGLE = 3.3527 DIHED = 0.0000 + VDWAALS = 5416.9807 EEL = -35358.5061 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.9115 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 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 ENERGY RMS GMAX NAME NUMBER + 7400 -2.7753E+04 5.9339E-02 1.4802E+00 H2 4896 + + BOND = 2200.3428 ANGLE = 3.3528 DIHED = 0.0000 + VDWAALS = 5421.1203 EEL = -35377.8461 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.9045 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 7400 -2.7753E+04 5.9339E-02 1.4802E+00 H2 4896 + + BOND = 2200.3428 ANGLE = 3.3528 DIHED = 0.0000 + VDWAALS = 5421.1203 EEL = -35377.8461 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.9045 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 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 ENERGY RMS GMAX NAME NUMBER + 7600 -2.7763E+04 1.9516E-01 1.3038E+00 H1 5468 + + BOND = 2215.7730 ANGLE = 3.3528 DIHED = 0.0000 + VDWAALS = 5425.1380 EEL = -35407.1269 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.8971 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 7600 -2.7763E+04 1.9516E-01 1.3038E+00 H1 5468 + + BOND = 2215.7730 ANGLE = 3.3528 DIHED = 0.0000 + VDWAALS = 5425.1380 EEL = -35407.1269 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.8971 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 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 ENERGY RMS GMAX NAME NUMBER + 7800 -2.7773E+04 1.4791E-01 1.1135E+00 H1 1325 + + BOND = 2214.0738 ANGLE = 3.3528 DIHED = 0.0000 + VDWAALS = 5430.2064 EEL = -35420.4469 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.8876 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 7800 -2.7773E+04 1.4791E-01 1.1135E+00 H1 1325 + + BOND = 2214.0738 ANGLE = 3.3528 DIHED = 0.0000 + VDWAALS = 5430.2064 EEL = -35420.4469 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.8876 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 0.0001 + SC_BOND= 0.0000 SC_ANGLE= 0.0000 SC_DIHED = 0.0001 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 8000 -2.7783E+04 8.0831E-02 1.7602E+00 H1 1325 + + BOND = 2210.1686 ANGLE = 3.3528 DIHED = 0.0000 + VDWAALS = 5434.8996 EEL = -35431.5782 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.8782 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 8000 -2.7783E+04 8.0831E-02 1.7602E+00 H1 1325 + + BOND = 2210.1686 ANGLE = 3.3528 DIHED = 0.0000 + VDWAALS = 5434.8996 EEL = -35431.5782 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.8782 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 0.0001 + SC_BOND= 0.0000 SC_ANGLE= 0.0000 SC_DIHED = 0.0001 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 8200 -2.7794E+04 1.9268E-01 1.3871E+00 H1 5417 + + BOND = 2196.0768 ANGLE = 3.3528 DIHED = 0.0000 + VDWAALS = 5438.9671 EEL = -35432.7749 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.8688 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 8200 -2.7794E+04 1.9268E-01 1.3871E+00 H1 5417 + + BOND = 2196.0768 ANGLE = 3.3528 DIHED = 0.0000 + VDWAALS = 5438.9671 EEL = -35432.7749 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.8688 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 0.0001 + SC_BOND= 0.0000 SC_ANGLE= 0.0000 SC_DIHED = 0.0001 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 8400 -2.7806E+04 7.8410E-02 2.1105E+00 H1 1766 + + BOND = 2206.6145 ANGLE = 3.3528 DIHED = 0.0000 + VDWAALS = 5444.5118 EEL = -35460.3037 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.8566 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 8400 -2.7806E+04 7.8410E-02 2.1105E+00 H1 1766 + + BOND = 2206.6145 ANGLE = 3.3528 DIHED = 0.0000 + VDWAALS = 5444.5118 EEL = -35460.3037 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.8566 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 0.0001 + SC_BOND= 0.0000 SC_ANGLE= 0.0000 SC_DIHED = 0.0001 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 8600 -2.7817E+04 6.0181E-02 1.9512E+00 H1 1766 + + BOND = 2210.4329 ANGLE = 3.3528 DIHED = 0.0000 + VDWAALS = 5450.8601 EEL = -35481.4094 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.8474 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 8600 -2.7817E+04 6.0181E-02 1.9512E+00 H1 1766 + + BOND = 2210.4329 ANGLE = 3.3528 DIHED = 0.0000 + VDWAALS = 5450.8601 EEL = -35481.4094 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.8474 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 0.0001 + SC_BOND= 0.0000 SC_ANGLE= 0.0000 SC_DIHED = 0.0001 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 8800 -2.7826E+04 1.8474E-01 1.4074E+00 H1 5468 + + BOND = 2225.1613 ANGLE = 3.3528 DIHED = 0.0000 + VDWAALS = 5457.2249 EEL = -35511.5731 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.8445 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 8800 -2.7826E+04 1.8474E-01 1.4074E+00 H1 5468 + + BOND = 2225.1613 ANGLE = 3.3528 DIHED = 0.0000 + VDWAALS = 5457.2249 EEL = -35511.5731 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.8445 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 0.0001 + SC_BOND= 0.0000 SC_ANGLE= 0.0000 SC_DIHED = 0.0001 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 9000 -2.7834E+04 1.3825E-01 1.4699E+00 H2 5439 + + BOND = 2223.3723 ANGLE = 3.3528 DIHED = 0.0000 + VDWAALS = 5462.8680 EEL = -35524.0781 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.8425 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 9000 -2.7834E+04 1.3825E-01 1.4699E+00 H2 5439 + + BOND = 2223.3723 ANGLE = 3.3528 DIHED = 0.0000 + VDWAALS = 5462.8680 EEL = -35524.0781 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.8425 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 0.0001 + SC_BOND= 0.0000 SC_ANGLE= 0.0000 SC_DIHED = 0.0001 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 9200 -2.7843E+04 2.4457E-01 1.9140E+00 H2 5550 + + BOND = 2200.5830 ANGLE = 3.3528 DIHED = 0.0000 + VDWAALS = 5469.1132 EEL = -35515.6408 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.8386 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 9200 -2.7843E+04 2.4457E-01 1.9140E+00 H2 5550 + + BOND = 2200.5830 ANGLE = 3.3528 DIHED = 0.0000 + VDWAALS = 5469.1132 EEL = -35515.6408 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.8386 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 0.0001 + SC_BOND= 0.0000 SC_ANGLE= 0.0000 SC_DIHED = 0.0001 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 9400 -2.7850E+04 5.4301E-02 1.5701E+00 H2 2064 + + BOND = 2219.5546 ANGLE = 3.3528 DIHED = 0.0000 + VDWAALS = 5475.8111 EEL = -35549.0738 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.8215 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 9400 -2.7850E+04 5.4301E-02 1.5701E+00 H2 2064 + + BOND = 2219.5546 ANGLE = 3.3528 DIHED = 0.0000 + VDWAALS = 5475.8111 EEL = -35549.0738 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.8215 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 0.0001 + SC_BOND= 0.0000 SC_ANGLE= 0.0000 SC_DIHED = 0.0001 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 9600 -2.7857E+04 1.3261E-01 2.6548E+00 H2 2064 + + BOND = 2211.2580 ANGLE = 3.3528 DIHED = 0.0000 + VDWAALS = 5483.0506 EEL = -35554.9611 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.7792 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 9600 -2.7857E+04 1.3261E-01 2.6548E+00 H2 2064 + + BOND = 2211.2580 ANGLE = 3.3528 DIHED = 0.0000 + VDWAALS = 5483.0506 EEL = -35554.9611 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.7792 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 0.0001 + SC_BOND= 0.0000 SC_ANGLE= 0.0000 SC_DIHED = 0.0001 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 9800 -2.7863E+04 9.8227E-02 8.3969E-01 H2 2064 + + BOND = 2214.8176 ANGLE = 3.3528 DIHED = 0.0000 + VDWAALS = 5489.4566 EEL = -35570.9401 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.7747 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 9800 -2.7863E+04 9.8227E-02 8.3969E-01 H2 2064 + + BOND = 2214.8176 ANGLE = 3.3528 DIHED = 0.0000 + VDWAALS = 5489.4566 EEL = -35570.9401 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.7747 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 0.0001 + SC_BOND= 0.0000 SC_ANGLE= 0.0000 SC_DIHED = 0.0001 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + +| TI region 1 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 10000 -2.7868E+04 1.7519E-01 1.4445E+00 H2 5550 + + BOND = 2233.0302 ANGLE = 3.3528 DIHED = 0.0000 + VDWAALS = 5493.6372 EEL = -35598.0883 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.8001 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 10000 -2.7868E+04 1.7519E-01 1.4445E+00 H2 5550 + + BOND = 2233.0302 ANGLE = 3.3528 DIHED = 0.0000 + VDWAALS = 5493.6372 EEL = -35598.0883 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.8001 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 0.0001 + SC_BOND= 0.0000 SC_ANGLE= 0.0000 SC_DIHED = 0.0001 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + + + + Maximum number of minimization cycles reached. + + + FINAL RESULTS + + +| TI region 1 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 10000 -2.7868E+04 1.7519E-01 1.4445E+00 H2 5550 + + BOND = 2233.0302 ANGLE = 3.3528 DIHED = 0.0000 + VDWAALS = 5493.6372 EEL = -35598.0883 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.8001 + +| TI region 2 + + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 10000 -2.7868E+04 1.7519E-01 1.4445E+00 H2 5550 + + BOND = 2233.0302 ANGLE = 3.3528 DIHED = 0.0000 + VDWAALS = 5493.6372 EEL = -35598.0883 HBOND = 0.0000 + 1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000 + DV/DL = 38.8001 + Softcore part of the system: 1 atoms, TEMP(K) = 0.00 + SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 0.0001 + SC_BOND= 0.0000 SC_ANGLE= 0.0000 SC_DIHED = 0.0001 + SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = 0.0000 + SC_EEL = 0.0000 + SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 + SC_EEL_DER= 0.0000 SC_VDW_DER= 0.0000 SC_DERIV = 0.0000 + ------------------------------------------------------------------------------ + +-------------------------------------------------------------------------------- + 5. TIMINGS +-------------------------------------------------------------------------------- + +| NonSetup CPU Time in Major Routines: +| +| Routine Sec % +| ------------------------------ +| Nonbond 2.79 51.61 +| Bond 0.00 0.00 +| Angle 0.00 0.00 +| Dihedral 0.00 0.00 +| Shake 0.00 0.00 +| Other 2.62 48.39 +| ------------------------------ +| Total 5.41 + +| 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 0.01 0.21 +| --------------------------------- +| Total 0.01 0.21 + +| 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 + +| Setup CPU time: 0.23 seconds +| NonSetup CPU time: 5.41 seconds +| Total CPU time: 5.64 seconds 0.00 hours + +| Setup wall time: 7 seconds +| NonSetup wall time: 11 seconds +| Total wall time: 18 seconds 0.01 hours