iphasimulator.conversion_amber_to_gromacs
=========================================

.. py:module:: iphasimulator.conversion_amber_to_gromacs

.. autoapi-nested-parse::

   Convert AMBER topology/coordinate files to GROMACS files.



Classes
-------

.. autoapisummary::

   iphasimulator.conversion_amber_to_gromacs.GromacsConversionOutputs


Functions
---------

.. autoapisummary::

   iphasimulator.conversion_amber_to_gromacs.convert_amber_to_gromacs


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

.. py:class:: GromacsConversionOutputs

   Files produced by AMBER to GROMACS conversion.


   .. py:attribute:: output_dir
      :type:  pathlib.Path


   .. py:attribute:: top_path
      :type:  pathlib.Path


   .. py:attribute:: gro_path
      :type:  pathlib.Path


.. py:function:: convert_amber_to_gromacs(prmtop_file: str, inpcrd_file: str, output_dir: str, system_name: str) -> GromacsConversionOutputs

   Convert AMBER ``prmtop``/``inpcrd`` files to GROMACS ``top``/``gro``.

   ParmEd is required because it understands both AMBER and GROMACS topology
   formats. Install it with ``conda install -c conda-forge parmed``.