Issues with GROMACS tools - Githubissues

galaxycomputationalchemistry / galaxy-tools-compchem

:mega: Galaxy Tools for Computational Chemistry

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Issues with GROMACS tools #43

Closed simonbray closed 4 years ago

simonbray commented 5 years ago

[ ] acpype tool currently failing on usegalaxy.eu since last version update
[x] (probably) need to split setup into separate pdb2gmx and editconf tools
[x] make ion adding optional in solvate tool
[x] options to return other files; traj from EM tool, things like edr files
[x] consistent naming of restraints file: posres.itp or posre.itp
[x] allow upload of multiple config files?
[x] tool for creating ndx files?
[x] allow upload of custom ndx file for sim tool
[x] check behaviour when setting up proteins with multple peptide chains

bgruening commented 5 years ago

acpype tool currently failing on usegalaxy.eu since last version update

Can you send me a bug report please.