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shirtsgroup / InterMol

Conversion tool for molecular simulations
MIT License
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Lammps to Gromacs: Include Cvff Improper Style and OPLS dihedral #387

Closed Jeet-Majumdar closed 1 year ago

Jeet-Majumdar commented 1 year ago

Set the last column of LAMMPS OPLS dihedral coefficient to 0, and parse LAMMPS cvff improper.

mattwthompson commented 1 year ago

Hi @Jeet-Majumdar, thanks for the contribution! It looks like some of the files you added shouldn't be included - build/ dist/, intermol.egg-info - could you remove those files from tracking? You probably ran git add . which can work fine in some situations, but these files are just the local install on your machine and don't need to be tracked in the repo.

I'll update the .gitignore to be more helpful here as well

Jeet-Majumdar commented 1 year ago

Hi @mattwthompson, yes, it was also looking weird to me as well. You were right. I ran git add . Updated in the new commit. Thanks!

mattwthompson commented 1 year ago

Thanks!

Jeet-Majumdar commented 1 year ago

Hi @mattwthompson, can this PR be merged? Thanks

Jeet-Majumdar commented 1 year ago

Is anyone going to merge this?