janus.mm\_wrapper.OpenMMWrapper
===============================

.. currentmodule:: janus.mm_wrapper

.. autoclass:: OpenMMWrapper

   
   .. automethod:: __init__

   
   .. rubric:: Methods

   .. autosummary::
   
      ~OpenMMWrapper.__init__
      ~OpenMMWrapper.build_qm_param
      ~OpenMMWrapper.compute_info
      ~OpenMMWrapper.convert_input
      ~OpenMMWrapper.convert_trajectory
      ~OpenMMWrapper.create_modeller
      ~OpenMMWrapper.create_new_residue_template
      ~OpenMMWrapper.create_openmm_simulation
      ~OpenMMWrapper.create_openmm_system
      ~OpenMMWrapper.delete_atoms
      ~OpenMMWrapper.get_energy_and_gradient
      ~OpenMMWrapper.get_geom_from_trajectory
      ~OpenMMWrapper.get_main_charges
      ~OpenMMWrapper.get_main_info
      ~OpenMMWrapper.get_state_info
      ~OpenMMWrapper.initialize
      ~OpenMMWrapper.keep_atoms
      ~OpenMMWrapper.optimize_geometry
      ~OpenMMWrapper.restart
      ~OpenMMWrapper.set_LJ_zero
      ~OpenMMWrapper.set_charge_zero
      ~OpenMMWrapper.set_external_charges
      ~OpenMMWrapper.set_qm_geometry
      ~OpenMMWrapper.set_up_reporters
      ~OpenMMWrapper.take_step
      ~OpenMMWrapper.take_updated_step
      ~OpenMMWrapper.update_forces
      ~OpenMMWrapper.write_pdb
   
   

   
   
   .. rubric:: Attributes

   .. autosummary::
   
      ~OpenMMWrapper.au_bohr_to_kjmol_nm
      ~OpenMMWrapper.kjmol_nm_to_au_bohr
      ~OpenMMWrapper.kjmol_to_au
      ~OpenMMWrapper.nm_to_angstrom
      ~OpenMMWrapper.nm_to_bohr