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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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New biobb_pytorch Molecular dynamics autoencoder wrapper
#173
PauAndrio
opened
3 weeks ago
3
added new parameter to allow users to renumber their output structure file
#172
thepineapplepirate
opened
1 month ago
0
new tool for aligning and comparing PDB structures
#171
thepineapplepirate
closed
1 month ago
2
Pulchra
#170
thepineapplepirate
closed
1 month ago
1
Tool that converts XYZ files to PDB files
#169
thepineapplepirate
closed
1 month ago
1
Qiskit xyz2pdb
#168
thepineapplepirate
closed
1 month ago
1
Updating tools/mdslicer from version 1.9.9 to 1.10.0
#167
gxydevbot
opened
1 month ago
0
Align and compute RMSDs
#166
thepineapplepirate
closed
1 month ago
4
Pulchra
#165
thepineapplepirate
closed
1 month ago
0
couple of edits that were causing 2 commands to fail
#164
thepineapplepirate
closed
1 month ago
3
Updating tools/openmm from version 1.8.1 to 1.9
#163
nsoranzo
opened
8 months ago
0
Updating tools/openmm from version 1.8.1 to 1.9
#162
nsoranzo
closed
8 months ago
0
Updating tools/mdtraj from version 1.9.7 to 1.9.9
#161
planemo-autoupdate
opened
1 year ago
0
Updating tools/mdslicer from version 1.9.7 to 1.9.9
#160
planemo-autoupdate
closed
8 months ago
0
Updating tools/mdfileconverter from version 1.9.7 to 1.9.9
#159
planemo-autoupdate
opened
1 year ago
0
Updating tools/gromacs from version 2022 to 2023.1
#158
planemo-autoupdate
opened
1 year ago
0
gmx check
#157
Agnes-Petit
closed
2 years ago
8
new tool for computing RMSD, using gmx
#156
thepineapplepirate
closed
1 year ago
1
new gromacs tool for calculating RMSF using gmx
#155
thepineapplepirate
closed
1 year ago
2
Add pdbfixer
#154
simonbray
closed
2 years ago
2
Fix bug ordering trajectory inputs in trjcat tool
#153
simonbray
closed
2 years ago
3
Missing tool: pdbfixer
#152
simonbray
closed
2 years ago
0
Missing tool: gmx check
#151
Agnes-Petit
closed
2 years ago
8
Updating tools/gromacs from version 2021.3 to 2022
#150
planemo-autoupdate
closed
2 years ago
0
Specify terms for gmx_energy using names rather than numbers
#149
thepineapplepirate
closed
2 years ago
11
made important changes to both trjcat and trjconv
#148
thepineapplepirate
closed
1 year ago
0
new tool for AmberTools 'tleap'
#147
thepineapplepirate
closed
2 years ago
3
Modtop
#146
thepineapplepirate
closed
2 years ago
9
Modtop
#145
thepineapplepirate
closed
2 years ago
2
Add a tool to load built-in GROMACS files into user's history
#144
blankenberg
closed
2 years ago
2
Add gmx gyrate
#143
thepineapplepirate
closed
2 years ago
3
added a new tool to convert file from AMBER to GROMACS
#142
thepineapplepirate
closed
2 years ago
3
Updating tools/mdtraj from version 1.9.6 to 1.9.7
#141
planemo-autoupdate
closed
2 years ago
0
Updating tools/mdslicer from version 1.9.6 to 1.9.7
#140
planemo-autoupdate
closed
2 years ago
0
Updating tools/mdfileconverter from version 1.9.6 to 1.9.7
#139
planemo-autoupdate
closed
2 years ago
0
modified sim.xml and macros.xml to allow for system thermocoupling and option to start velocities at NVT
#138
thepineapplepirate
closed
2 years ago
2
added a new tool with an accessory python script, and also modified the macros.xml file
#137
thepineapplepirate
opened
2 years ago
0
Makendx edits
#136
thepineapplepirate
closed
2 years ago
7
changed the coupling groups in line 102 from (Protein Non-Protein) to (non-Water Water)
#135
thepineapplepirate
closed
2 years ago
0
added -maxwarn option to grompp command of gmx solvate
#134
thepineapplepirate
closed
2 years ago
3
added -maxwarn option to grompp command in gmx_solvate tool
#133
thepineapplepirate
closed
2 years ago
4
Updating tools/buildtools/ambertools from version 21.10 to 23.3
#132
planemo-autoupdate
opened
2 years ago
2
Updating tools/buildtools/ambertools from version 21.10 to 21.11
#131
planemo-autoupdate
closed
2 years ago
0
added -maxwarn to macros.xml and made the respective changes to minim.xml and sim.xml
#130
thepineapplepirate
closed
2 years ago
4
Updating tools/buildtools/ambertools from version 21.7 to 21.10
#129
planemo-autoupdate
closed
2 years ago
0
Updating tools/buildtools/ambertools from version 21.7 to 21.9
#128
planemo-autoupdate
closed
2 years ago
0
Updating tools/buildtools/ambertools from version 21.7 to 21.9
#127
planemo-autoupdate
closed
2 years ago
0
Updating tools/bio3d from version 2.4_1 to 2.4_4
#126
planemo-autoupdate
opened
2 years ago
0
Add maintainers to .shed.yml files
#125
simonbray
closed
2 years ago
5
Workaround to output xvg file from gromacs sim tool
#124
KyllenD
closed
2 years ago
0
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