get_gromacs_energies
- openff.interchange.drivers.get_gromacs_energies(interchange: Interchange, mdp: str = 'auto', round_positions: int = 8, detailed: bool = False) EnergyReport[source]
Given an OpenFF Interchange object, return single-point energies as computed by GROMACS.
Warning
This API is experimental and subject to change.
- Parameters
interchange (openff.interchange.Interchange) – An OpenFF Interchange object to compute the single-point energy of
mdp (str, default=”cutoff”) – A string key identifying the GROMACS .mdp file to be used. See _get_mdp_file.
round_positions (int, default=8) – A decimal precision for the positions in the .gro file.
detailed (bool, default=False) – If True, return a detailed report containing the energies of each term.
- Returns
report – An EnergyReport object containing the single-point energies.
- Return type