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Expand file tree Collapse file tree Original file line number Diff line number Diff line change @@ -4,6 +4,11 @@ All notable changes to this project will be documented in this file.
44The format is based on [ Keep a Changelog] ( https://keepachangelog.com/en/1.0.0/ ) ,
55and this project adheres to [ Semantic Versioning] ( https://semver.org/spec/v2.0.0.html ) .
66
7+ ## [ Unreleased]
8+ ### Fixes
9+ - fixed description of 'AdK equilibrium' dataset
10+
11+
712## [ 0.2.2] - 2018-10-05
813### Fixes
914- all dataset descriptions now contain * number of trajectories*
Original file line number Diff line number Diff line change @@ -8,8 +8,9 @@ AdK equilibrium trajectory dataset
88MD trajectory of apo adenylate kinase with CHARMM27 force field and
99simulated with explicit water and ions in NPT at 300 K and 1
1010bar. Saved every 240 ps for a total of 1.004 µs. Produced on PSC
11- Anton. The trajectory only contains the protein and all solvent
12- stripped. Superimposed on the CORE domain of AdK by RMSD fitting.
11+ Anton. The trajectory only contains the protein while all solvent was
12+ stripped in order to reduce the trajectory size. The whole protein was
13+ superimposed on the CORE domain of AdK by RMSD fitting.
1314
1415The topology is contained in the PSF file (CHARMM format). The
1516trajectory is contained in the DCD file (CHARMM/NAMD format).
Original file line number Diff line number Diff line change 99.. module :: MDAnalysisData.adk_equilibrium
1010
1111The :mod: `MDAnalysisData.adk_equilibrium ` module contains a 1-µs
12- equilibrium MD trajectory of a globular protein with ions included but
13- solvent water molecules removed. It can be used to study protein
14- dynamics and protein-ion interactions.
12+ equilibrium MD trajectory of a globular protein with all solvent
13+ removed. It can be used to study protein dynamics.
1514
1615.. currentmodule :: MDAnalysisData.adk_equilibrium
1716
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