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.

from_openmm

🧪 Create an Interchange object from OpenMM data.

Functions

to_openmm

Convert an Interchange to an OpenmM System.

Modules

export

Exports to OpenMM objects.