openmm

Interfaces with OpenMM.

Classes

to_openmm_topology

Create an OpenMM Topology containing some virtual site information (if appropriate).

to_openmm_positions

Generate an array of positions of all particles, optionally including virtual sites.

Functions

to_openmm

Convert an Interchange to an OpenmM System.

from_openmm

Create an Interchange object from OpenMM data.

`to_openmm_topology`	Create an OpenMM Topology containing some virtual site information (if appropriate).
`to_openmm_positions`	Generate an array of positions of all particles, optionally including virtual sites.

`to_openmm`	Convert an Interchange to an OpenmM System.
`from_openmm`	Create an Interchange object from OpenMM data.