Load empirical force filed like EAM in OpenMM

openmm / openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

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Load empirical force filed like EAM in OpenMM #4513

Open YangshuaiWang opened 5 months ago

YangshuaiWang commented 5 months ago

Hi, I wonder if there is a way to load the empirical potentials of metal systems (e.g. EAM from lammps or OpenKIM) in OpenMM?

peastman commented 5 months ago

I'm not familiar with that force field. I don't know of anyone who has implemented it for OpenMM. If you're interested in trying to implement it yourself, I'd be glad to offer advice.