search

galaxycomputationalchemistry / galaxy-tools-compchem

:mega: Galaxy Tools for Computational Chemistry
Apache License 2.0
14 stars 16 forks source link

acpype #26

Closed simonbray closed 5 years ago

simonbray commented 5 years ago

Creating GROMACS topologies for small molecules using Ambertools/acpype.

simonbray commented 5 years ago

Thanks for the comments, I've updated with a new commit.

On another point, it's apparently also possible to use acpype to generate CHARMM topologies. I haven't really used CHARMM, so I don't know if this is interesting for us, but perhaps you have a view?

chrisbarnettster commented 5 years ago

Thanks for the comments, I've updated with a new commit.

On another point, it's apparently also possible to use acpype to generate CHARMM topologies. I haven't really used CHARMM, so I don't know if this is interesting for us, but perhaps you have a view?

Yes this is interesting. Maybe to be added as an issue for future dev. I think Tharindu uses alternative options. @tsenapathi what do you think?

bgruening commented 5 years ago

This now needs an update.

bgruening commented 5 years ago

Merci!