get_lammps_energies
- openff.interchange.drivers.get_lammps_energies(interchange: Interchange, round_positions: Optional[int] = None, detailed: bool = False) EnergyReport[source]
Given an OpenFF Interchange object, return single-point energies as computed by LAMMPS.
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
round_positions (int, optional) – The number of decimal places, in nanometers, to round positions. This can be useful when comparing to i.e. GROMACS energies, in which positions may be rounded.
detailed (bool, optional) – If True, return a detailed energy report containing all energy components.
- Returns
report – An EnergyReport object containing the single-point energies.
- Return type