openff.interchange.drivers.lammps.get_lammps_energies
- openff.interchange.drivers.lammps.get_lammps_energies(off_sys: openff.interchange.components.interchange.Interchange, round_positions=None, writer: str = 'internal') openff.interchange.drivers.report.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
off_sys (openff.interchange.components.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.
writer (str, default=”internal”) – A string key identifying the backend to be used to write LAMMPS files. The default value of “internal” results in this package’s exporters being used.
- Returns
report – An EnergyReport object containing the single-point energies.
- Return type