# gmx_MMPBSA

**Repository Path**: irrelevant2021/gmx_MMPBSA

## Basic Information

- **Project Name**: gmx_MMPBSA
- **Description**: gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.
- **Primary Language**: Unknown
- **License**: GPL-3.0
- **Default Branch**: master
- **Homepage**: None
- **GVP Project**: No

## Statistics

- **Stars**: 0
- **Forks**: 0
- **Created**: 2022-01-15
- **Last Updated**: 2022-01-15

## Categories & Tags

**Categories**: Uncategorized

**Tags**: None

## README

[![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://img.shields.io/badge/DOI-10.1021%2Facs.jctc.1c00645-blue)](https://pubs.acs.org/doi/10.1021/acs.jctc.1c00645)

# 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/getting-started/)**

## Cite us

<a href="https://www.scimagojr.com/journalsearch.php?q=5100155074&amp;tip=sid&amp;exact=no" title="SCImago Journal 
&amp; Country Rank"><img border="0" align="right" src="https://www.scimagojr.com/journal_img.php?id=5100155074" 
alt="SCImago Journal &amp; Country Rank"  /></a>

Valdés-Tresanco, M.S., Valdés-Tresanco, M.E., Valiente, P.A. and Moreno E. **gmx_MMPBSA: A New Tool to Perform 
End-State Free Energy Calculations with GROMACS**. _Journal of Chemical Theory and Computation_, 2021 17 (10), 6281-6291
https://pubs.acs.org/doi/10.1021/acs.jctc.1c00645

Please also consider citing MMPBSA.py's paper:

Bill R. Miller, T. Dwight McGee, Jason M. Swails, Nadine Homeyer, Holger Gohlke, and Adrian E. Roitberg. **MMPBSA.py: 
An Efficient Program for End-State Free Energy Calculations**. _Journal of Chemical Theory and Computation_, 2012 8 
(9), 3314-3321. https://pubs.acs.org/doi/10.1021/ct300418h

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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_

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