openff-interchange documentation

openff-interchange

get_all_energies

openff.interchange.drivers.get_all_energies(interchange: Interchange, combine_nonbonded_forces: bool = False, _engines: Iterable[str] = ('OpenMM', 'Amber', 'GROMACS', 'LAMMPS')) → dict[str, EnergyReport]

Given an Interchange object, return single-point energies as computed by all available engines.