Valdes-Tresanco-MS/gmx_MMPBSA 开源项目中文解读：技术栈、适用场景与上手建议

项目介绍

Valdes-Tresanco-MS/gmx_MMPBSA 是一个托管在 GitHub 上的开源项目，主要使用 Python 编写，采用 GNU General Public License v3.0 许可证，目前获得 334 个 Star、84 次 Fork。

仓库全名: Valdes-Tresanco-MS/gmx_MMPBSA

README 摘要

Welcome to gmxMMPBSA! gmxMMPBSA is a tool based on AMBER's MMPBSA.py for end-state free-energy calculations with GROMACS files. The 1.7.0 release was validated with GROMACS >=2022, =24.8, Valdés-Tresanco, M.S., Valdés-Tresanco, M.E., Valiente, P.A. and Moreno E. gmxMMPBSA: A New Tool to Perform End-State Free Energy Calculations with GROMACS. Journal of Chemical Theory and Computation, 2021 17 (10), 6281-6291…

完整内容见 GitHub 原始 README 或本页。

常见问题

gmx_MMPBSA 用什么语言开发？

主要使用 Python 编写，采用 GNU General Public License v3.0 许可证，目前有 334 个 Star。

gmx_MMPBSA 可以免费商用吗？

仓库标注的许可证为 GNU General Public License v3.0，商用前请先阅读仓库 LICENSE 文件确认授权范围。

如何获取 gmx_MMPBSA 的源码？

可以直接克隆仓库：git clone https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA.git，默认分支为 master；安装与运行步骤见仓库 README。

gmx_MMPBSA 最近还在维护吗？

仓库最近一次更新为 2 周前，当前有 3 个未关闭 Issue；Star 数为 334，可作为社区活跃度的参考。

关于

gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.

ambertools energy-calculations gmx gmx-mmgbsa gmx-mmpbsa gromacs mmgbsa mmpbsa

GNU General Public License v3.0
334 Stars
84 Forks
9 Watching

描述取自 GitHub 官方 API，中文内容由 GitRead 中文社区编辑团队整理。

简要分析

热度分

511

价值分

226

活跃状态

活跃

GitHub

语言占比

Jupyter Notebook

Python

Shell

Release

gmx_MMPBSA v1.7.1 (10/24/2026)2 周前
gmx_MMPBSA v1.7.0 (09/11/2026)9月12日
gmx_MMPBSA v1.6.5 (05/23/2026)5月23日
gmx_MMPBSA v1.6.4 (04/11/2024)2024年11月4日
gmx_MMPBSA v1.6.3 (02/19/2024)2024年2月20日

贡献者

Welcome to gmx_MMPBSA!

gmx_MMPBSA is a tool based on AMBER’s MMPBSA.py for end-state free-energy calculations with GROMACS files. The 1.7.0 release was validated with GROMACS >=2022,<2027 and AmberTools >=24.8,<27; these are the tested and recommended conda ranges, not hard runtime limits for the external programs. At runtime, gmx_MMPBSA uses AmberTools executables available in the active environment and locates GROMACS from PATH or the gmx_path input variable. Other installed versions can work when their executables and the selected input/topology workflow are compatible. See the compatibility guide for tested representatives and known restrictions.

Please see the documentation here

Cite us

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 page for more information on how to cite gmx_MMPBSA and the programs/methods implemented in it.

Authors:

Mario S. Valdés-Tresanco, PhD. University of Medellin, Colombia
Mario E. Valdés-Tresanco, PhD. University of Calgary, Canada.
Pedro Alberto Valiente, PhD. University of Toronto, Canada
Ernesto Moreno Frías, PhD. University of Medellin, Colombia

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 principal developer) for his continuous support on ParmEd issues.
Dr. Hymavathi Veeravarapu for helping with the introductory video for gmx_MMPBSA.
To the Open Source license of the JetBrains programs.
To all researchers who help improve gmx_MMPBSA with comments, feedback, and bug reports.

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