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

EnergyReport