Metadata-Version: 2.1
Name: gromacs-py
Version: 2.0.1
Summary: Gromacs_py is a python library allowing a simplified use of the gromacs MD simulation software.
Home-page: https://github.com/samuelmurail/gromacs_py
Author: Samuel Murail
Author-email: samuel.murail@u-paris.fr
License: UNKNOWN
Project-URL: Bug Reports, https://github.com/samuelmurail/gromacs_py/issues
Project-URL: Funding, https://www.impots.gouv.fr/portail/
Project-URL: Source, https://github.com/samuelmurail/gromacs_py
Platform: UNKNOWN
Classifier: Development Status :: 5 - Production/Stable
Classifier: License :: OSI Approved :: GNU General Public License v2 (GPLv2)
Classifier: Natural Language :: English
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.5
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Requires-Python: >=3.5
Description-Content-Type: text/x-rst
Requires-Dist: pandas
Requires-Dist: matplotlib
Requires-Dist: os-command-py (==1.1.0)
Requires-Dist: pdb2pqr-htmd-propka30 (==0.0.4)
Requires-Dist: pdb-manip-py (==1.3.9)
Requires-Dist: tqdm

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Gromacs_py
=======================================


**Gromacs_py** is a Python library allowing a simplified use of the Gromacs MD simulation software. **Gromacs_py** can build a system topologie based on a pdb file, create the simulation system (pbc box, adding water and ions) and run minimisation, equilibration and production runs.
One of the main objective of the **Gromacs_py** wrapper is to automatize routine operations for MD simulation of multiple systems.

**Gromacs_py** is under active development using continuous integration with `Travis Cl <https://travis-ci.org/samuelmurail/gromacs_py>`_. 

* Online Documentation:
   https://gromacs-py.readthedocs.io

* Source code repository:
   https://github.com/samuelmurail/gromacs_py

Quick install
---------------------------------------

The latest release can be installed via `pip` or `conda`.

Pip
***************************************

If Gromacs (version >= 5.1) is already install, then you need to install the **Gromacs_py** library using `pypi <https://pypi.org/project/gromacs-py/>`_, and add the Gromacs ``gmx`` command in the environmnent variable ``$PATH``:

.. code-block:: bash

   pip install gromacs_py

   # Add gromacs 'gmx' path:
   export PATH='*path_to_gromacs*/bin/':$PATH

Conda
***************************************

If you don't need a GPU compiled version of Gromacs you can use directly the **Gromacs_py** `conda package <https://anaconda.org/bioconda/gromacs_py>`_ to install both Gromacs software and **Gromacs_py** library:

.. code-block:: bash

   conda install -c bioconda gromacs_py

Authors
---------------------------------------

* `Samuel Murail <https://samuelmurail.github.io/PersonalPage/>`_, Associate Professor - `Université Paris Diderot <https://www.univ-paris-diderot.fr>`_, `CMPLI <http://bfa.univ-paris-diderot.fr/equipe-8/>`_.

See also the list of `contributors <https://github.com/samuelmurail/gromacs_py/contributors>`_ who participated in this project.

License
---------------------------------------

This project is licensed under the GNU General Public License v2.0 - see the ``LICENSE`` file for details.


