tfep.potentials.mimic.mimic_potential_energy

tfep.potentials.mimic.mimic_potential_energy(batch_positions: Tensor, batch_cell: Tensor, cpmd_cmd: Cpmd, mdrun_cmd: GmxMdrun, grompp_cmd: GmxGrompp, gromacs_to_cpmd_atom_indices: Dict[int, int], launcher: Launcher | None = None, grompp_launcher: Launcher | None = None, positions_unit: Unit | None = None, energy_unit: Unit | None = None, precompute_gradient: bool = True, working_dir_path: str | List[str] | None = None, cleanup_working_dir: bool = False, parallelization_strategy: ParallelizationStrategy | None = None, launcher_kwargs: Dict[str, Any] | None = None, grompp_launcher_kwargs: Dict[str, Any] | None = None, n_attempts: int = 1, on_unconverged: str = 'raise', on_local_error: str = 'raise')[source]

PyTorch-differentiable QM/MM potential energy using MiMIC.

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