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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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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
MD Trajectory Analysis tools
#73
chrisbarnettster
closed
4 years ago
4
Update GROMACS tools
#72
simonbray
closed
4 years ago
0
Enable GPU usage for gmx_sim tool
#71
simonbray
closed
4 years ago
0
Reduce size of GROMACS test data
#70
simonbray
closed
4 years ago
0
Update em and energy tools
#69
simonbray
closed
4 years ago
7
Update merge_top tool
#68
simonbray
closed
4 years ago
3
Tests updated gmx_fep tool
#67
tsenapathi
closed
4 years ago
2
minor update to the default values of number of free energy windows
#66
tsenapathi
closed
4 years ago
1
Parmconv
#65
chrisbarnettster
closed
4 years ago
4
Suggested tools for drug discovery
#64
chrisbarnettster
opened
4 years ago
3
About GROMACS
#63
josoga2
closed
4 years ago
3
Amber MMPBSA and MMGBSA for Free energy estimates
#62
chrisbarnettster
closed
4 years ago
2
mdconvert support netcdf
#61
chrisbarnettster
closed
4 years ago
1
bugfix for trj tool
#60
simonbray
closed
4 years ago
0
Ambertools update
#59
simonbray
closed
4 years ago
0
Expand distance tool
#58
simonbray
closed
4 years ago
0
AMBER
#57
josoga2
closed
4 years ago
6
Add fastpca tool
#56
simonbray
closed
4 years ago
1
WIP: Ramachandran for proteins
#55
chrisbarnettster
closed
4 years ago
0
Add trj tool
#54
simonbray
closed
4 years ago
0
Remove xvg collection from outputs
#53
simonbray
closed
4 years ago
0
Add tpr option to gmx tools; fix output filter
#52
simonbray
closed
4 years ago
3
Remove -nt $GALAXY_SLOTS from gmx_fep.sh
#51
simonbray
closed
4 years ago
3
Add -nt ${GALAXY_SLOTS:-4} to mdrun
#50
simonbray
closed
4 years ago
4
exit command for non zero output is added for gmx_fep tool
#49
tsenapathi
closed
4 years ago
1
Revert "Use dev version of galaxy for testing"
#48
simonbray
closed
4 years ago
2
Minor fix to FEP tool
#47
simonbray
closed
4 years ago
0
Use dev version of galaxy for testing
#46
simonbray
closed
4 years ago
3
A tool to analyze FEP calculations added
#45
tsenapathi
closed
4 years ago
22
Changes to GMX tools
#44
simonbray
closed
4 years ago
8
Issues with GROMACS tools
#43
simonbray
closed
4 years ago
1
blank121@umn.edu 's tools
#42
Johnbbbbb
closed
4 years ago
2
A gromacs tool for running alchemical free energy simulations
#41
tsenapathi
closed
4 years ago
40
VMD based tools - hbond analysis
#40
tsenapathi
closed
4 years ago
22
Solvate fix, add ndx file option to gmx_sim
#39
simonbray
closed
4 years ago
5
update galaxy version in travis to 19.01
#38
simonbray
closed
4 years ago
2
[WIP] Changes to gmx wrappers
#37
simonbray
closed
4 years ago
1
Tool review
#36
simonbray
closed
4 years ago
1
Initial tool review
#35
simonbray
closed
4 years ago
7
update gromacs version
#34
simonbray
closed
5 years ago
2
Visualisations and trajectories
#33
chrisbarnettster
opened
5 years ago
6
[WIP] selection tools and selections
#32
chrisbarnettster
opened
5 years ago
1
[WIP] Usability of all tools
#31
chrisbarnettster
closed
4 years ago
1
interactive tour
#30
chrisbarnettster
opened
5 years ago
1
Tools to add to bioconda, conda-forge
#29
simonbray
opened
5 years ago
3
Integrating OCHEM computational models/prediction tools
#28
magnuspalmblad
opened
5 years ago
4
CTB vs. galaxy-tools-compchem?
#27
simonbray
opened
5 years ago
0
acpype
#26
simonbray
closed
5 years ago
4
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