Author: Xiping Gong (xipinggong@uga.edu) Department of Crop and Soil Sciences, College of Agricultural and Environmental Sciences, University of Georgia, Griffin, GA 30223, USA
You can read this Jupyter Notebook (mmpbsa.ipynb) in the main directory, which is a hands-on tutorial to help you learn how to use gmx_MMPBSA tool to cestimate the protein-ligand binding free energy. It provides a step-by-step workflow showing how you can use this tool as a beginner.
Valdés-Tresanco, Mario S., et al. gmx_MMPBSA: a new tool to perform end-state free energy calculations with GROMACS. Journal of chemical theory and computation 2021, 17, 6281-6291.