Comments (1)
CalCraven
commented on July 19, 2024
So there's three ways we can address the issue:
- Quick and Dirty (ff-utils): Use the tools in the forcefield_utilities package to convert the GMSO XML to a Foyer XML and then do the typical OpenMM method.
- Quick and Dirty (parmed conversion): Parameterize a GMSO object using the GMSO XML, then convert to parmed and use the OpenMM method (might take some API tuning to let us pass the ParmED object instead of the forcefield
- Difficult, yet expansive (HOOMD minimization): Use some other pythonic facing methods to get the energy minimization, that can take a direct GMSO object. Will give much more flexibility for the diverse expressions GMSO can support.
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