tfep.potentials.openmm.openmm_potential_energy

tfep.potentials.openmm.openmm_potential_energy(batch_positions: Tensor, system, platform, batch_cell: Tensor | None = None, positions_unit: Unit | None = None, energy_unit: Unit | None = None, system_name: str | None = None, precompute_gradient: bool = False, parallelization_strategy: ParallelizationStrategy | None = None)[source]

PyTorch-differentiable potential energy using OpenMM.

PyTorch ``Function``s do not accept keyword arguments. This function wraps OpenMMPotentialEnergyFunc.apply() to enable standard functional notation. See the documentation on the original function for the input parameters.