.. _gmxapi:

=====================
gmxapi Python package
=====================

This documentation is part of the `GROMACS manual <http://manual.gromacs.org/current/>`_
and describes the *gmxapi* Python package.
:py:mod:`gmxapi` allows molecular simulation and analysis work to
be staged and run from Python.

From version 0.1, the latest official documentation is at http://manual.gromacs.org/current/gmxapi/.
Other releases can also be found at `GitHub <https://www.github.com/kassonlab/gmxapi>`_.

..  toctree::
    :maxdepth: 2
    :caption: Documentation sections

    userguide/userguide.rst

.. seealso::

    gmxapi publications

    Irrgang, M. E., Davis, C., & Kasson, P. M.
    gmxapi: A GROMACS-native Python interface for molecular dynamics with ensemble and plugin support.
    *PLOS Comput Biol* 2022.
    DOI: `10.1371/journal.pcbi.1009835 <https://dx.plos.org/10.1371/journal.pcbi.1009835>`_

    Irrgang, M. E., Hays, J. M., & Kasson, P. M.
    gmxapi: a high-level interface for advanced control and extension of molecular dynamics simulations.
    *Bioinformatics* 2018.
    DOI: `10.1093/bioinformatics/bty484 <https://doi.org/10.1093/bioinformatics/bty484>`_

Indices and tables
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* :ref:`genindex`
* :ref:`search`
