iphasimulator.openmmscript_builder
==================================

.. py:module:: iphasimulator.openmmscript_builder


Classes
-------

.. autoapisummary::

   iphasimulator.openmmscript_builder.OpenMMScriptBuilder


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

.. py:class:: OpenMMScriptBuilder(polymer_names=None, number_of_polymers=None, run_name='Test')

   Build readable OpenMM workflow scripts for iPHAsimulator.


   .. py:attribute:: polymer_names
      :value: ['P3HB_10']



   .. py:attribute:: number_of_polymers
      :value: [25]



   .. py:attribute:: run_name
      :value: 'Test'



   .. py:attribute:: steps
      :value: []



   .. py:method:: add_minimization()


   .. py:method:: add_basic_NVT(total_steps=3000, temp=300, filename='NVT', save_restart=False, restart_name=None)


   .. py:method:: add_basic_NPT(total_steps=3000, temp=300, pressure=1, filename='NPT', save_restart=False, restart_name=None)


   .. py:method:: add_anneal_NVT(start_temp=300, max_temp=700, cycles=5, quench_rate=10, steps_per_cycle=500000, filename='anneal_NVT', save_restart=False, restart_name=None)


   .. py:method:: add_thermal_ramp(heating=True, ensemble='NPT', start_temp=300, max_temp=700, quench_rate=10, total_steps=100000, pressure=1, filename='thermal_ramp', save_restart=False, restart_name=None)


   .. py:method:: write_script(output_script)


   .. py:method:: to_script()