tfep.potentials.openmm

Modules and functions to compute energies and gradients with OpenMM.

Module Attributes

global_context_cache

Cache of Context objects.

Functions

openmm_potential_energy(batch_positions, ...)

PyTorch-differentiable potential energy using OpenMM.

Classes

OpenMMPotential(system, platform[, ...])	Potential energy and forces with OpenMM.
OpenMMPotentialEnergyFunc(*args, **kwargs)	PyTorch-differentiable potential energy using ASE.