2022-06-10 OpenMM/OpenFF Check-in meeting notes

Update on F@H interface project

Jeffrey Wagner

• Aiming for completion in Sep (Chodera/AVID goals, noneq cycling) and Oct (OpenFF goals, noneq switching)

• Discussing data formats. Ideal would be single PDB for each protein that can be read and parameterized by OpenMM and GROMACS (with AMBER as a silver medal)

Building topologies with OpenFF

Peter Eastman

Confirm thoughts on point polarizability

Jeffrey Wagner

• A FF research project wants to do simulations with point polarizability in an external electric field. It looks like a CustomNonbondedForce can be implemented to have an external field, and AMOEBAForces can do point polarizability, but there’s no straightforward way to combine them.

  • looks like another implementation of polarizability, but which also doesn’t allow external E fields.