get_amber_energies
- openff.interchange.drivers.get_amber_energies(interchange: Interchange, writer: str = 'internal', detailed: bool = False) 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
interchange (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.
detailed (bool, default=False) – If True, return a detailed report containing the energies of each
- Returns
report – An EnergyReport object containing the single-point energies.
- Return type