openff-interchange documentation

drivers

Functions for running energy evluations with molecular simulation engines.

Modules

openff.interchange.drivers.all	Functions for running energy evluations with all available engines.
openff.interchange.drivers.amber	Functions for running energy evluations with Amber.
openff.interchange.drivers.gromacs	Functions for running energy evluations with GROMACS.
openff.interchange.drivers.lammps	Functions for running energy evluations with LAMMPS.
openff.interchange.drivers.openmm	Functions for running energy evluations with OpenMM.
openff.interchange.drivers.report	Storing and processing results of energy evaluations.
openff.interchange.drivers.utils	Assorted utilities in pre-processing for energy drivers.