openff.interchange.drivers.gromacs.get_gromacs_energies
- openff.interchange.drivers.gromacs.get_gromacs_energies(off_sys: Interchange, mdp: str = 'auto', writer: str = 'internal', decimal: int = 8) openff.interchange.drivers.report.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
off_sys (openff.interchange.components.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.
writer (str, default=”internal”) – A string key identifying the backend to be used to write GROMACS files. The default value of “internal” results in this package’s exporters being used.
decimal (int, default=8) – A decimal precision for the positions in the .gro file.
- Returns
report – An EnergyReport object containing the single-point energies.
- Return type