Metadata-Version: 2.1
Name: gromacs_py
Version: 2.0.0
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
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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.
        
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
