narupatools.ase.openmm

Classes and methods for interfacing OpenMM with ASE as a calculator.

Modules

narupatools.ase.openmm.calculator	ASE Calculator that interfaces with OpenMM to provide forces.
narupatools.ase.openmm.converter	Conversion functions between OpenMM objects and ASE objects.
narupatools.ase.openmm.dynamics	Dynamics for running OpenMM through ASE.