openff.interchange.drivers.amber.get_amber_energies
- openff.interchange.drivers.amber.get_amber_energies(off_sys: openff.interchange.components.interchange.Interchange, writer: str = 'internal', electrostatics=True) openff.interchange.drivers.report.EnergyReport[source]
Given an OpenFF Interchange object, return single-point energies as computed by Amber.
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
writer (str, default=”internal”) – A string key identifying the backend to be used to write Amber files.
electrostatics (bool, default=True) – A boolean indicating whether or not electrostatics should be included in the energy calculation.
- Returns
report – An EnergyReport object containing the single-point energies.
- Return type