nanover.openmm.imd module

Manage an OpenMM CustomExternalForce in conjunction with NanoVer IMD

class nanover.openmm.imd.ImdForceManager(imd_state: ImdStateWrapper, imd_force: CustomExternalForce)

Bases: object

add_to_frame_data(frame_data: FrameData)

update_interactions(simulation: Simulation, positions: ndarray)

nanover.openmm.imd.add_imd_force_to_system(system: System) → CustomExternalForce

Generate an OpenMM force that accepts arbitrary forces per particle.

The force is created, populated, added to the system and returned.

This is the force that is used to communicate the particle interactions from NanoVer by NanoverImdReporter.

nanover.openmm.imd.create_imd_force() → CustomExternalForce

Returns an empty OpenMM force to communicate imd forces.

Each particle in the system has a fx, fy, and fz parameter to provide the arbitrary force components.

The force needs to be populated to include all the particle in the simulation mm.System.

nanover.openmm.imd.populate_imd_force(force: CustomExternalForce, system: System) → None

Add all the particles to the iMD force.

The iMD force must be one generated by create_imd_force().