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This repository provide a automated method for Umbrella Sampling simulations to calculate binding energy between receptor and ligand.

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Umbrella Sampling

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

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This repository provide a automated method for Umbrella Sampling simulations to calculate binding energy between receptor and ligand.

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