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shirtsgroup / InterMol

Conversion tool for molecular simulations
MIT License
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OpenMM to Gromacs by using InterMol #353

Open nividic opened 5 years ago

nividic commented 5 years ago

Hi There,

I’m trying to convert an OpenMM system to Gromacs files and I’m wondering if InterMol can help with that. I tried to use Parmed but, unfortunately, I’m having issues (https://github.com/ParmEd/ParmEd/issues/1030). Is there any way to attempt this conversion with InterMol? Thanks a lot for your help.

ctk3b commented 5 years ago

Unfortunately not directly. I would have also directed you to ParmEd for this purpose.

Without digging in, my initial hunch is that the angles aren't being properly converted from OpenMM to ParmEd. https://github.com/ParmEd/ParmEd/blob/f0fd15267d92346ca948f6bc740962e25071b03b/parmed/gromacs/gromacstop.py#L2034-L2040

swails commented 5 years ago

InterMol calls ParmEd for those conversions :)

nividic commented 5 years ago

@ctk3b and @swails Thanks a lot