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openmm / openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.
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JI/DIIS polarization #4559

Open Fbattisti opened 1 week ago

Fbattisti commented 1 week ago

Hi is would lile to know if the polarization Jacobi/Direct Inversion of the Iterative Subspace (JI/DIIS) method is already implemented in Openmm.

thanks

swails commented 1 week ago

DIIS was implemented for solving the polarization term in the Amoeba force field many years ago. I don't think you can swap solvers, but the API docs would be the definitive source for that information.