pydft_qmmm.interfaces.openmm.openmm_interface

The OpenMM software interface and potential.

This module contains the software interface for storing and manipulating OpenMM data types and the potential using OpenMM to calculate energies and forces.

Classes

OpenMMInterface(system, base_context, ...[, ...])	A mix-in for storing and manipulating OpenMM data types.
OpenMMPotential(system, base_context, ...[, ...])	A potential wrapping OpenMM functionality.