gmx-MMPBSA 1.4.3

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

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

Citing us

At the moment we only have Zenodo

Cite as:

Mario S. Valdés Tresanco, Mario E. Valdes-Tresanco, Pedro A. Valiente, & Ernesto Moreno Frías.
gmx_MMPBSA (Version v1.4.2). Zenodo. http://doi.org/10.5281/zenodo.4569307

We will have the article available soon

Please also consider citing MMPBSA.py's paper:

MMPBSA.py: An Efficient Program for End-State Free Energy Calculations. Bill R. Miller, T. Dwight McGee, Jason M. Swails, Nadine Homeyer, Holger Gohlke, and Adrian E. Roitberg. 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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