nanover.ase package

Interface between NanoVer and ASE.

Subpackages

• nanover.ase.openmm package
  • Submodules
    • nanover.ase.openmm.calculator module
      • OpenMMCalculator
    • nanover.ase.openmm.cli module
      • main()
    • nanover.ase.openmm.runner module
      • ASEOpenMMRunner
      • ImdParams
      • LoggingParams
      • TrajectoryLoggerInfo
      • openmm_ase_frame_adaptor()

Submodules

• nanover.ase.converter module
  • add_ase_box_vectors_to_frame_data()
  • add_ase_positions_to_frame_data()
  • add_ase_state_to_frame_data()
  • add_ase_topology_to_frame_data()
  • add_frame_data_positions_to_ase()
  • add_frame_data_topology_to_ase()
  • ase_to_frame_data()
  • frame_data_to_ase()
  • generate_bonds_from_ase()
  • get_radius_of_element()
• nanover.ase.frame_adaptor module
  • send_ase_frame()
• nanover.ase.imd module
  • NanoverASEDynamics
    • NanoverASEDynamics.address
    • NanoverASEDynamics.atoms
    • NanoverASEDynamics.basic_imd()
    • NanoverASEDynamics.cancel_run()
    • NanoverASEDynamics.close()
    • NanoverASEDynamics.dynamics
    • NanoverASEDynamics.dynamics_interval
    • NanoverASEDynamics.imd_calculator
    • NanoverASEDynamics.internal_calculator
    • NanoverASEDynamics.is_running
    • NanoverASEDynamics.on_reset_listeners
    • NanoverASEDynamics.pause()
    • NanoverASEDynamics.play()
    • NanoverASEDynamics.port
    • NanoverASEDynamics.replace_dynamics()
    • NanoverASEDynamics.reset()
    • NanoverASEDynamics.run()
    • NanoverASEDynamics.step()
• nanover.ase.imd_calculator module
  • ImdCalculator
    • ImdCalculator.calculate()
    • ImdCalculator.calculator
    • ImdCalculator.interactions
    • ImdCalculator.reset_temperature
    • ImdCalculator.temperature
  • get_periodic_box_lengths()
• nanover.ase.null_calculator module
  • NullCalculator
    • NullCalculator.calculate()
• nanover.ase.trajectory_logger module
  • TrajectoryLogger
    • TrajectoryLogger.atoms
    • TrajectoryLogger.base_path
    • TrajectoryLogger.close()
    • TrajectoryLogger.format
    • TrajectoryLogger.frame_index
    • TrajectoryLogger.parallel
    • TrajectoryLogger.reset()
    • TrajectoryLogger.timestamping
    • TrajectoryLogger.write()
  • UnsupportedFormatError
  • validate_ase_can_append_filename()
  • validate_ase_can_append_format()
• nanover.ase.wall_constraint module
  • VelocityWallConstraint
    • VelocityWallConstraint.adjust_forces()
    • VelocityWallConstraint.adjust_momenta()
    • VelocityWallConstraint.adjust_positions()