# g\_mmpbsa update for latest GROMACS

**URL:** <https://gromacs.bioexcel.eu/t/g-mmpbsa-update-for-latest-gromacs/12198>\
**Category:** Third party tools and files\
**Tags:** free-energy\
**Created:** [June 4, 2025, 5:02pm UTC](https://gromacs.bioexcel.eu/t/g-mmpbsa-update-for-latest-gromacs/12198 "2025-06-04T17:02:52Z")\
**Posts on this page:** 1\
**Page:** 1

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**Author:** ![rjdkmrniper](https://avatars.discourse-cdn.com/v4/letter/r/7993a0/32.png) [@rjdkmrniper](https://gromacs.bioexcel.eu/u/rjdkmrniper)\
**Post date:** [June 4, 2025, 5:02pm UTC](https://gromacs.bioexcel.eu/t/g-mmpbsa-update-for-latest-gromacs/12198/1 "2025-06-04T17:02:52Z")

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Hi All,

Thank you all for using g\_mmpbsa extensively.

We introduced g\_mmpbsa almost 11 years ago to perform MM/PBSA binding energy calculations using GROMACS, earning over 4000 citations since then. Despite not updating it for 9 years after GROMACS-5.1, its usage continued to grow, reaching around 700 citations per year.

Recently, I updated g\_mmpbsa into a Python package, making it easy to install and use with command-line options similar to any GROMACS tool. I hope it remains valuable to the community.

Publication: [https://pubs.acs.org/doi/abs/10.1021/ci500020m](https://pubs.acs.org/doi/abs/10.1021/ci500020m)  
Github repo: [GitHub - rjdkmr/g\_mmpbsa: MM-PBSA method for GROMACS. For full description, please visit homepage:](https://github.com/rjdkmr/g_mmpbsa)  
Documentation: [https://g-mmpbsa.readthedocs.io/](https://g-mmpbsa.readthedocs.io/)

Thanks,  
Rajendra