openff-interchange documentation

openff-interchange

drivers

Functions for running energy evluations with molecular simulation engines.

Classes

get_openmm_energies	Given an OpenFF Interchange object, return single-point energies as computed by OpenMM.
get_gromacs_energies	Given an OpenFF Interchange object, return single-point energies as computed by GROMACS.
get_lammps_energies	Given an OpenFF Interchange object, return single-point energies as computed by LAMMPS.
get_amber_energies	Given an OpenFF Interchange object, return single-point energies as computed by Amber.
get_all_energies	Given an Interchange object, return single-point energies as computed by all available engines.
get_summary_data	Return a pandas DataFrame with summaries of energies from all available engines.

Modules

all	Functions for running energy evluations with all available engines.
amber	Functions for running energy evluations with Amber.
gromacs	Functions for running energy evluations with GROMACS.
lammps	Functions for running energy evluations with LAMMPS.
openmm	Functions for running energy evluations with OpenMM.
report	Storing and processing results of energy evaluations.