Metadata-Version: 1.2
Name: pmx_biobb
Version: 1.0.0
Summary: Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
Home-page: https://github.com/deGrootLab/pmx/tree/develop
Author: Daniel Seeliger
Author-email: seeliger.biosoft@gmail.de
License: GPL 3
Description: pmx: alchemistry in gromacs
        ===========================
        
        |build| |cov|
        
        **Warning:** this is a development version of ``pmx``, it is not stable or reliable yet. You are welcome to
        try/test it and provide feedback, but use at your own risk. The current stable version of ``pmx`` can
        be found in the master branch: https://github.com/deGrootLab/pmx
        
        ``pmx`` is a python library that allows users to setup and analyse molecular
        dynamics simulations with the `Gromacs <http://gromacs.org>`_ package.
        Among its main features are the setup and analysis of alchemical free energy
        calculations for protein, nucleic acid, and small molecule mutations.
        
        https://degrootlab.github.io/pmx/
        
        Citations
        ---------
        ``pmx`` is a research software. If you make use of it in scientific publications, please cite the following papers::
        
            @article{Gapsys2015pmx,
                title = {pmx: Automated protein structure and topology
                generation for alchemical perturbations},
                author = {Gapsys, Vytautas and Michielssens, Servaas
                and Seeliger, Daniel and de Groot, Bert L.},
                journal = {Journal of Computational Chemistry},
                volume = {36},
                number = {5},
                pages = {348--354},
                year = {2015},
                doi = {10.1002/jcc.23804}
            }
        
            @article{Seeliger2010pmx,
                title = {Protein Thermostability Calculations Using
                Alchemical Free Energy Simulations},
                author = {Seeliger, Daniel and de Groot, Bert L.},
                journal = {Biophysical Journal},
                volume = {98},
                number = {10},
                pages = {2309--2316},
                year = {2010},
                doi = {10.1016/j.bpj.2010.01.051}
            }
        
        
        License
        -------
        ``pmx`` is licensed under the GNU Lesser General Public License v3.0 (LGPL v3).
        
        .. |build| image:: https://travis-ci.org/deGrootLab/pmx.svg?branch=master
            :alt: Build Status
            :scale: 100%
            :target: https://travis-ci.org/deGrootLab/pmx
        
        .. |cov| image:: https://codecov.io/gh/deGrootLab/pmx/branch/develop/graph/badge.svg
            :alt: Code coverage
            :scale: 100%
            :target: https://codecov.io/gh/deGrootLab/pmx
        
Platform: UNKNOWN
Classifier: License :: OSI Approved :: GNU General Public License (GPL)
Classifier: Programming Language :: Python
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering
Requires-Python: ==3.7.*
