This repository provide a automated method for Umbrella Sampling simulations to calculate binding energy between receptor and ligand.
It's prepared using a tutorial generated by Justin A. Lemkul, Ph.D. You can find a theoretical understanding of umbrella sampling and a practical example on the websites below.
1- http://www.mdtutorials.com/gmx/umbrella/index.html
2- https://doi.org/10.1021/jp9110794