Gromacs

Free energy of solvation tutorial

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    This is another tutorial for calculating a free energy of solvation. It focuses on the role of such calculations in a ligand binding free energy calculation (which is a little too expensive to do in a workshop setting), and covers the free energy of solvation of ethanol in water.

    Requires Gromacs 4.5 or later.

    Page last modified 14:47, 6 Mar 2012 by sander