gmx-MMPBSA 1.4.2

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.

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 v1.4.1). 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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