ASEOpenMMDynamics
=================

.. currentmodule:: narupatools.ase.openmm.dynamics

.. autoclass:: ASEOpenMMDynamics

   .. rubric:: Inheritance

   .. inheritance-diagram:: ASEOpenMMDynamics
      :parts: 1

   

   
   .. rubric:: Methods

   .. autosummary::
      :nosignatures:
   
      ~ASEOpenMMDynamics.__init__
      ~ASEOpenMMDynamics.check_task
      ~ASEOpenMMDynamics.create_langevin
      ~ASEOpenMMDynamics.create_velocity_verlet
      ~ASEOpenMMDynamics.end_broadcast
      ~ASEOpenMMDynamics.from_ase_dynamics
      ~ASEOpenMMDynamics.from_simulation
      ~ASEOpenMMDynamics.from_xml_file
      ~ASEOpenMMDynamics.from_xml_string
      ~ASEOpenMMDynamics.get_frame
      ~ASEOpenMMDynamics.health_check
      ~ASEOpenMMDynamics.pause
      ~ASEOpenMMDynamics.play
      ~ASEOpenMMDynamics.reset
      ~ASEOpenMMDynamics.restart
      ~ASEOpenMMDynamics.run
      ~ASEOpenMMDynamics.start
      ~ASEOpenMMDynamics.start_broadcast
      ~ASEOpenMMDynamics.step
      ~ASEOpenMMDynamics.stop

   
   .. automethod:: ASEOpenMMDynamics.__init__
   .. automethod:: ASEOpenMMDynamics.check_task
   .. automethod:: ASEOpenMMDynamics.create_langevin
   .. automethod:: ASEOpenMMDynamics.create_velocity_verlet
   .. automethod:: ASEOpenMMDynamics.end_broadcast
   .. automethod:: ASEOpenMMDynamics.from_ase_dynamics
   .. automethod:: ASEOpenMMDynamics.from_simulation
   .. automethod:: ASEOpenMMDynamics.from_xml_file
   .. automethod:: ASEOpenMMDynamics.from_xml_string
   .. automethod:: ASEOpenMMDynamics.get_frame
   .. automethod:: ASEOpenMMDynamics.health_check
   .. automethod:: ASEOpenMMDynamics.pause
   .. automethod:: ASEOpenMMDynamics.play
   .. automethod:: ASEOpenMMDynamics.reset
   .. automethod:: ASEOpenMMDynamics.restart
   .. automethod:: ASEOpenMMDynamics.run
   .. automethod:: ASEOpenMMDynamics.start
   .. automethod:: ASEOpenMMDynamics.start_broadcast
   .. automethod:: ASEOpenMMDynamics.step
   .. automethod:: ASEOpenMMDynamics.stop

   
   

   
   
   .. rubric:: Attributes

   .. autosummary::
   
      ~ASEOpenMMDynamics.atoms
      ~ASEOpenMMDynamics.dynamic_fields
      ~ASEOpenMMDynamics.elapsed_steps
      ~ASEOpenMMDynamics.elapsed_time
      ~ASEOpenMMDynamics.forces
      ~ASEOpenMMDynamics.imd
      ~ASEOpenMMDynamics.is_paused
      ~ASEOpenMMDynamics.is_playing
      ~ASEOpenMMDynamics.is_running
      ~ASEOpenMMDynamics.kinetic_energy
      ~ASEOpenMMDynamics.masses
      ~ASEOpenMMDynamics.molecular_dynamics
      ~ASEOpenMMDynamics.on_field_changed
      ~ASEOpenMMDynamics.on_post_step
      ~ASEOpenMMDynamics.on_pre_step
      ~ASEOpenMMDynamics.on_reset
      ~ASEOpenMMDynamics.playback_interval
      ~ASEOpenMMDynamics.playback_rate
      ~ASEOpenMMDynamics.positions
      ~ASEOpenMMDynamics.potential_energy
      ~ASEOpenMMDynamics.simulation
      ~ASEOpenMMDynamics.temperature
      ~ASEOpenMMDynamics.timestep
      ~ASEOpenMMDynamics.total_steps
      ~ASEOpenMMDynamics.total_time
      ~ASEOpenMMDynamics.velocities

   
   .. autoattribute:: ASEOpenMMDynamics.atoms
   .. autoattribute:: ASEOpenMMDynamics.dynamic_fields
   .. autoattribute:: ASEOpenMMDynamics.elapsed_steps
   .. autoattribute:: ASEOpenMMDynamics.elapsed_time
   .. autoattribute:: ASEOpenMMDynamics.forces
   .. autoattribute:: ASEOpenMMDynamics.imd
   .. autoattribute:: ASEOpenMMDynamics.is_paused
   .. autoattribute:: ASEOpenMMDynamics.is_playing
   .. autoattribute:: ASEOpenMMDynamics.is_running
   .. autoattribute:: ASEOpenMMDynamics.kinetic_energy
   .. autoattribute:: ASEOpenMMDynamics.masses
   .. autoattribute:: ASEOpenMMDynamics.molecular_dynamics
   .. autoattribute:: ASEOpenMMDynamics.on_field_changed
   .. autoattribute:: ASEOpenMMDynamics.on_post_step
   .. autoattribute:: ASEOpenMMDynamics.on_pre_step
   .. autoattribute:: ASEOpenMMDynamics.on_reset
   .. autoattribute:: ASEOpenMMDynamics.playback_interval
   .. autoattribute:: ASEOpenMMDynamics.playback_rate
   .. autoattribute:: ASEOpenMMDynamics.positions
   .. autoattribute:: ASEOpenMMDynamics.potential_energy
   .. autoattribute:: ASEOpenMMDynamics.simulation
   .. autoattribute:: ASEOpenMMDynamics.temperature
   .. autoattribute:: ASEOpenMMDynamics.timestep
   .. autoattribute:: ASEOpenMMDynamics.total_steps
   .. autoattribute:: ASEOpenMMDynamics.total_time
   .. autoattribute:: ASEOpenMMDynamics.velocities