GROMACS Tutorial

Free Energy Calculations: Methane in Water

Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry

This tutorial will guide the user through the process of calculating a simple free energy change, the decoupling removal of van der Waals interactions between neutral methane and a box of water. This quantity was previously calculated by Shirts et al. in a systematic evaluation of free energies of solvation of amino acid side chains using different atomistic force fields.

This tutorial requires a GROMACS version in the 2018.x series.

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