Metadata-Version: 2.1
Name: gmx_MMPBSA
Version: 1.4.3
Summary: gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy  calculations with GROMACS files
Home-page: https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA
Author: Mario S. Valdes-Tresanco and Mario E. Valdes-Tresanco 
Author-email: mariosergiovaldes145@gmail.com
Maintainer: Mario S. Valdes-Tresanco
Maintainer-email: mariosergiovaldes145@gmail.com
License: GPLv3
Description: [![pypi](https://img.shields.io/pypi/v/gmx-MMPBSA)](https://pypi.org/project/gmx-MMPBSA/)
        [![support](https://img.shields.io/badge/support-JetBrains-brightgreen)](https://www.jetbrains.com/?from=gmx_MMPBSA)
        [![python](https://img.shields.io/badge/python-v3.x-blue)]()
        [![Downloads](https://pepy.tech/badge/gmx-mmpbsa)](https://pepy.tech/project/gmx-mmpbsa)
        [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.4569307.svg)](http://doi.org/10.5281/zenodo.4569307)
        
        # Welcome to gmx_MMPBSA!
        gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS 
        files. It works with all GROMACS versions along with AmberTools20 or 21.
        
        **Please see the documentation [here](https://valdes-tresanco-ms.github.io/gmx_MMPBSA/)**
        
        ## Citing us
        
        At the moment we only have Zenodo [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.4569307.svg)](https://doi.org/10.5281/zenodo.4569307)
        
        Cite as:
        
        Mario S. Valdés Tresanco, Mario E. Valdes-Tresanco, Pedro A. Valiente, & Ernesto Moreno Frías.  
        gmx_MMPBSA (Version v1.4.2). Zenodo. http://doi.org/10.5281/zenodo.4569307
        
        **We will have the article available soon**
        
        Please also consider citing MMPBSA.py's paper:
        
        **MMPBSA.py: An Efficient Program for End-State Free Energy Calculations**. Bill R. Miller, T. Dwight McGee, Jason M.
        Swails, Nadine Homeyer, Holger Gohlke, and Adrian E. Roitberg. _Journal of Chemical Theory and Computation_, 2012 8 
        (9), 3314-3321. (https://pubs.acs.org/doi/10.1021/ct300418h)
        
        ---------------------------------------
        
        Authors:
        - Mario Sergio Valdés Tresanco, PhD Student. _University of Medellin, Colombia_
        - Mario Ernesto Valdés Tresanco, PhD Student. _University of Calgary, Canada._
        - Pedro Alberto Valiente, PhD. _University of Toronto, Canada_
        - Ernesto Moreno Frías, PhD. _University of Medellin, Colombia_
        
        ---------------------------------------
        
Keywords: gmx_MMPBSA,MMPBSA,MMGBSA,GROMACS,AmberTools
Platform: UNKNOWN
Description-Content-Type: text/markdown
