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marioernestovaldes committed Jan 17, 2024
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6 changes: 6 additions & 0 deletions docs/changelog.md
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---
# Changelog

## gmx_MMPBSA v1.6.2 (09/14/2023)

### Fixes

Fixed minor issues

## gmx_MMPBSA v1.6.1 (04/04/2023)

### Fixes
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22 changes: 15 additions & 7 deletions docs/getting-started.md
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title: Getting started
---

[![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)
[![support](https://img.shields.io/badge/support-Sourcery-orange)](https://sourcery.ai/invite/gndRrjlo)
[![python](https://img.shields.io/badge/python-v3.x-blue)]()
[![Python](https://img.shields.io/badge/Python-v3.x-blue)]()
[![Pypi](https://img.shields.io/pypi/v/gmx-MMPBSA)](https://pypi.org/project/gmx-MMPBSA/)
[![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)
[![Help forum](https://img.shields.io/badge/Docs-Getting_Started-blue)](https://valdes-tresanco-ms.github.io/gmx_MMPBSA/dev/getting-started/)
[![Help forum](https://img.shields.io/badge/Help_forum-Google_group-blue)](https://groups.google.com/g/gmx_mmpbsa)
[![Issue tracking](https://img.shields.io/badge/Issue_tracking-GitHub-blue)](https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA/issues)

[![Support](https://img.shields.io/badge/Support-JetBrains-brightgreen)](https://www.jetbrains.com/?from=gmx_MMPBSA)
[![Support](https://img.shields.io/badge/Support-Sourcery-orange)](https://sourcery.ai/invite/gndRrjlo)

[<img src="../assets/TOC.png" height="120%" width="258" align="right"/>]()

## [Help needed for gmx_MMPBSA! To the content creators out there...](#colaboration)

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, 21 or 22 and brings improvements in
files. **_It works with all GROMACS versions along with AmberTools >=20 and brings improvements in
compatibility, versatility, analyses, and parallelization compared to existing programs (see [here](versus.md) for a
detailed comparison)_**

Expand All @@ -29,15 +33,19 @@ detailed comparison)_**

!!! note "Cite gmx_MMPBSA"
<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="left" width=160 src="https://www.scimagojr.com/journal_img.php?id=5100155074"
alt="SCImago Journal &amp; Country Rank" /></a>
&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>

`gmx_MMPBSA` official paper has been published on _Journal of Chemical Theory and Computation_ and can be accessed
[here](https://pubs.acs.org/doi/10.1021/acs.jctc.1c00645). If you use `gmx_MMPBSA`, please cite it as follows:

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.

<span class="__dimensions_badge_embed__" data-doi="10.1021/acs.jctc.1c00645" data-style="medium_circle"
data-legend="always"></span><script async src="https://badge.dimensions.ai/badge.js" charset="utf-8" align="right">
</script>

Download | [*.bib](gmx_MMPBSA_citation.bib) | [*.ris](gmx_MMPBSA_citation.ris)

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6 changes: 3 additions & 3 deletions docs/news.json
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[
{
"new": "gmx_MMPBSA v1.6.1 is out! \uD83D\uDE0E",
"url": "/gmx_MMPBSA/dev/changelog/#gmx_mmpbsa-v161-04042023"
"new": "gmx_MMPBSA v1.6.2 is out! \uD83D\uDE0E",
"url": "/gmx_MMPBSA/dev/changelog/#gmx_mmpbsa-v162-09142023"
},
{
"new": "gmx_MMPBSA within JCTC’s top 20 most downloaded articles for the previous 12 months \uD83D\uDE80",
"url": "https://pubs.acs.org/action/showMostReadArticles?topArticlesType=recent&journalCode=jctcce"
},
{
"new": "Recent papers citing gmx_MMPBSA \uD83E\uDD13!",
"url": "https://acs.altmetric.com/details/114247775/citations"
"url": "https://badge.dimensions.ai/details/id/pub.1141491887/citations"
}
]

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