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galaxycomputationalchemistry
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galaxy-tools-compchem
:mega: Galaxy Tools for Computational Chemistry
Apache License 2.0
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Readd XVG collection as output to gmx_sim tool
#123
simonbray
opened
3 years ago
5
Updating tools/buildtools/ambertools tool version(s)
#122
planemo-autoupdate
closed
2 years ago
0
Running Gromacs with multiple topologies
#121
KyllenD
opened
3 years ago
5
Updating tools/mdtraj tool version(s)
#120
planemo-autoupdate
closed
3 years ago
1
Updating tools/mdslicer tool version(s)
#119
planemo-autoupdate
closed
3 years ago
0
Updating tools/mdfileconverter tool version(s)
#118
planemo-autoupdate
closed
3 years ago
0
Updating tools/buildtools/ambertools tool version(s)
#117
planemo-autoupdate
closed
3 years ago
0
Updating tools/mdanalysis tool to 2.1.0 2.3.0 2.6.1
#116
planemo-autoupdate
opened
3 years ago
2
Updating tools/gromacs tool version(s)
#115
planemo-autoupdate
closed
2 years ago
0
Updating tools/buildtools/ambertools tool version(s)
#114
planemo-autoupdate
closed
3 years ago
0
Updating tools/bio3d tool version(s)
#113
planemo-autoupdate
closed
2 years ago
0
Update remote_repository_url from gromacs
#112
simonbray
closed
3 years ago
0
Updating tools/mdanalysis tool version(s)
#111
planemo-autoupdate
closed
3 years ago
2
Updating tools/gromacs tool version(s)
#110
planemo-autoupdate
closed
3 years ago
0
Updating tools/mdtraj tool version(s)
#109
planemo-autoupdate
closed
3 years ago
0
Updating tools/mdslicer tool version(s)
#108
planemo-autoupdate
closed
3 years ago
2
Updating tools/mdtraj tool version(s)
#107
planemo-autoupdate
closed
3 years ago
0
Updating tools/mdslicer tool version(s)
#106
planemo-autoupdate
closed
3 years ago
0
Updating tools/mdtraj tool version(s)
#105
planemo-autoupdate
closed
3 years ago
0
Updating tools/mdslicer tool version(s)
#104
planemo-autoupdate
closed
3 years ago
0
tools/mdtraj autoupdate
#103
planemo-autoupdate
closed
3 years ago
0
tools/gromacs autoupdate
#102
planemo-autoupdate
closed
3 years ago
1
tools/mdtraj autoupdate
#101
planemo-autoupdate
closed
3 years ago
1
tools/mdslicer autoupdate
#100
planemo-autoupdate
closed
3 years ago
0
tools/mdfileconverter autoupdate
#99
planemo-autoupdate
closed
3 years ago
0
tools/mdanalysis autoupdate
#98
planemo-autoupdate
closed
3 years ago
0
tools/gromacs autoupdate
#97
planemo-autoupdate
closed
3 years ago
3
Version Autoupdate
#96
planemo-autoupdate
closed
3 years ago
0
Add user-specified charge option to acpype
#95
simonbray
closed
3 years ago
1
MM(GB/PB)SA update
#94
simonbray
closed
3 years ago
1
[do not merge] Version Autoupdate
#93
planemo-autoupdate
closed
3 years ago
4
Version Update
#92
planemo-autoupdate
closed
3 years ago
0
Fix for solvate tool
#91
simonbray
closed
3 years ago
2
Adapt PR workflow to new way of setting env vars
#90
simonbray
closed
3 years ago
1
Missing tools
#89
simonbray
opened
3 years ago
1
Some more small fixes
#88
simonbray
closed
3 years ago
1
Test whether travis job is removed
#87
simonbray
closed
3 years ago
0
Travis job is blocking PR merges
#86
simonbray
closed
3 years ago
2
Add GPU option to gmx_sim tool
#85
simonbray
closed
3 years ago
6
Remove alignment and rework rmsd calculation in extract_rmsd tool
#84
simonbray
closed
3 years ago
2
Some updates to solvate and trj tools
#83
simonbray
closed
3 years ago
3
Add dctmd tools, part 2
#82
simonbray
closed
3 years ago
2
Update pr.yml
#81
chrisbarnettster
closed
3 years ago
2
Add dctmd tools
#80
simonbray
closed
4 years ago
3
Update tools
#79
simonbray
closed
4 years ago
0
Update tool versions
#78
simonbray
closed
4 years ago
8
Use Github actions and stop using travis-ci
#77
chrisbarnettster
closed
4 years ago
3
Edam ontologies for tools
#76
chrisbarnettster
opened
4 years ago
4
Fix parmconv
#75
chrisbarnettster
closed
3 years ago
12
PARMCONV & MMPBSA issue with Solvated topology 0 has IFBOX == 0
#74
chrisbarnettster
opened
4 years ago
1
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