GROMACS Tutorial

Free Energy Calculations: Hydration Free Energy of Ethanol

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


This tutorial will guide the user through the calculation of the free energy of hydration of ethanol in water. This tutorial builds upon the previous example of methane in water by explicitly considering the transformation of Coulombic terms to yield the complete ΔGhydr.

This tutorial assumes you are using a GROMACS version in the 2025.x series. It was prepared and tested with version 2025.2.

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