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