.. _gmxapi: ===================== gmxapi Python package ===================== This documentation is part of the `GROMACS manual `_ 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 `_. .. toctree:: :maxdepth: 2 :caption: Documentation sections userguide/userguide.rst .. seealso:: gmxapi was first described by 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 `_ Indices and tables ================== * :ref:`genindex` * :ref:`search`