nanover.openmm package

Interface between NanoVer and OpenMM.

Submodules

• nanover.openmm.converter module
  • add_openmm_state_to_frame_data()
  • add_openmm_topology_to_frame_data()
  • openmm_to_frame_data()
• nanover.openmm.imd module
  • ImdForceManager
    • ImdForceManager.add_to_frame_data()
    • ImdForceManager.update_interactions()
  • add_imd_force_to_system()
  • create_imd_force()
  • populate_imd_force()
• nanover.openmm.potentials module
  • restrain_particles()
  • restraint_force()
• nanover.openmm.serializer module
  • deserialize_simulation()
  • serialize_simulation()
• nanover.openmm.simulation module
  • OpenMMSimulation
    • OpenMMSimulation.advance_by_one_step()
    • OpenMMSimulation.advance_by_seconds()
    • OpenMMSimulation.advance_to_next_report()
    • OpenMMSimulation.determine_pbcs()
    • OpenMMSimulation.frame_interval
    • OpenMMSimulation.from_simulation()
    • OpenMMSimulation.from_xml_path()
    • OpenMMSimulation.include_forces
    • OpenMMSimulation.include_velocities
    • OpenMMSimulation.load()
    • OpenMMSimulation.make_regular_frame()
    • OpenMMSimulation.make_topology_frame()
    • OpenMMSimulation.pbc_vectors
    • OpenMMSimulation.platform_name
    • OpenMMSimulation.reset()
    • OpenMMSimulation.use_pbc_wrapping
• nanover.openmm.thermo module
  • compute_dof()
  • compute_instantaneous_temperature()