Metadata-Version: 2.1
Name: gmx_MMPBSA
Version: 1.5.5
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
Keywords: gmx_MMPBSA,MMPBSA,MMGBSA,GROMACS,AmberTools
Platform: UNKNOWN
Description-Content-Type: text/markdown
License-File: LICENSE.txt

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# 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](getting-started.md)**

## 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

Please, visit [Cite gmx_MMPBSA](cite_us.md) page for more information on how to cite gmx_MMPBSA and the programs/methods implemented in it.

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Authors:
- [Mario Sergio Valdés Tresanco](https://www.researchgate.net/profile/Mario-Valdes-Tresanco-2), PhD Student. _University of Medellin, Colombia_
- [Mario Ernesto Valdés Tresanco](https://www.researchgate.net/profile/Mario-Valdes-Tresanco), PhD Student. _University of Calgary, Canada._
- [Pedro Alberto Valiente](https://www.researchgate.net/profile/Pedro-Valiente), PhD. _University of Toronto, Canada_
- [Ernesto Moreno Frías](https://www.researchgate.net/profile/Ernesto-Moreno-Frias), PhD. _University of Medellin, Colombia_

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Acknowledgements:
- First of all, to Amber and GROMACS developers. Without their incredible and hard work, gmx_MMPBSA would not exist.
- Jason Swails (Amber developer and [ParmEd](https://github.com/ParmEd/ParmEd) principal developer) for his continuous support on ParmEd issues.
- To the Open Source license of the [JetBrains](https://www.jetbrains.com) programs.
- To the [Sourcery](https://sourcery.ai/invite/gndRrjlo) team for supporting us with the [Pro version](https://sourcery.ai/pro/).
- To all researchers that help improving gmx_MMPBSA with comments, feedback, and bug reports.

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