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updates/fixes for YiiP equilibrium docs
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orbeckst committed Aug 13, 2019
1 parent e60feb7 commit d494410
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8 changes: 4 additions & 4 deletions MDAnalysisData/descr/yiip_equilibrium.rst
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Expand Up @@ -11,13 +11,13 @@ in the NPT ensemble at T=300K and P=1 bar. The system was simulated with
Gromacs 2018.1, using the CHARMM36 force field, the TIP3P explicit water
model, NaCl at approximately 100 mM concentration, and Zinc ions.

Trajectory frames were saved every 100 ps for a total of 9 ns and 90ns
Trajectory frames were saved every 100 ps for a total of 9 ns and 90 ns
simulated time. The topology contains the whole system (protein, membrane,
water and ions).

The topology is contained in the YiiP_system.pdb file. The 9-ns trajectory
is contained in the YiiP_system_9ns_center.xtc file. The 90-ns trajectory
is contained in the YiiP_system_90ns_center.xtc file.
is contained in the ``YiiP_system_9ns_center.xtc`` file. The 90-ns trajectory
is contained in the ``YiiP_system_90ns_center.xtc`` file.


Notes
Expand All @@ -27,7 +27,7 @@ Data set characteristics:

:size: 3.82 GB
:number of trajectories: 2
:number of frames: 900 9000
:number of frames: 900 (short), 9000 (long)
:number of particles: 111815
:creator: Shujie Fan, Oliver Beckstein
:URL: `10.6084/m9.figshare.8202149.v1 <https://doi.org/10.6084/m9.figshare.8202149.v1>`_
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1 change: 1 addition & 0 deletions docs/usage.rst
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Expand Up @@ -21,6 +21,7 @@ represent. The currently included datasets are:
PEG_1chain
ifabp_water
nhaa_equilibrium
yiip_equilibrium
vesicles
CG_fiber

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10 changes: 7 additions & 3 deletions docs/yiip_equilibrium.rst
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Expand Up @@ -6,7 +6,7 @@
YiiP equilibrium dataset
==========================

.. module:: MDAnalysisData.nhaa_equilibrium
.. module:: MDAnalysisData.yiip_equilibrium

The :mod:`MDAnalysisData.yiip_equilibrium` module contains a
9-ns equilibrium MD trajectory and a 90-ns equilibrium MD
Expand All @@ -17,9 +17,13 @@ study membrane-protein dynamics.

.. autosummary::

fetch_yiip_equilibrium
fetch_yiip_equilibrium_short
fetch_yiip_equilibrium_long


.. include:: ../MDAnalysisData/descr/yiip_equilibrium.rst

.. autofunction:: fetch_yiip_equilibrium
.. autofunction:: fetch_yiip_equilibrium_short

.. autofunction:: fetch_yiip_equilibrium_long

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