oqp.library.libopenmm
=====================

.. py:module:: oqp.library.libopenmm

.. autoapi-nested-parse::

   .. code-block:: text

      OQP OpenMM MD class



Classes
-------

.. autoapisummary::

   oqp.library.libopenmm.QMMM_MD


Module Contents
---------------

.. py:class:: QMMM_MD(mol)

   .. py:attribute:: mol


   .. py:attribute:: nSteps


   .. py:attribute:: timeStep


   .. py:attribute:: init_scf


   .. py:attribute:: nstate


   .. py:attribute:: natom


   .. py:attribute:: atoms


   .. py:attribute:: sp


   .. py:attribute:: grad


   .. py:method:: run_md()


   .. py:method:: oqp_qmmm_single_point(itr)