OpenMM to Gromacs by using InterMol

[nividic]

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 (ParmEd/ParmEd#1030). Is there any way to attempt this conversion with InterMol? Thanks a lot for your help.

[ctk3b]

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]

InterMol calls ParmEd for those conversions :)

[nividic]

@ctk3b and @swails Thanks a lot