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Sensitivity of Calculated Free Energies to Force Field Parameters [Pg.110]

The sensitivity to variation of force field parameters of free energy difference results can be used to optimize interaction parameters. Examples include the derivation of accurate parameters for ion—water interactions.A study of the variation of free energy of solvation due to changes in the solute charge, expressed in a form that can be parameterized via simulation results, may be useful in the analysis of the sensitivity of simulation results to the partial charges of solutes. [Pg.110]