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Relative free energy of binding for Lysozyme in water with SOMD Antonia Mey

School of Chemistry University of Edinburgh

This tutorial will assume that you have already done the Lysozyme in water tutorial for running a simple MD simulation using SOMD. (If not click here)

In this tutorial we will cover setting up relative free energy calculations with FESetup, running them and analysing them, again using T4 Lysozyme as an example system.

Some familiarity with relative free energy calculations will be assumed.

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