Correcting for solvent-solvent electrostatic cutoffs considerably improves the ion-pair potential of mean force

Abstract

A recently developed algorithm based on the continuum treatment of the solvent molecules beyond the electrostatic cutoff sphere is applied to the potential of mean force results between sodium and chloride ions to study the effects of the solute-solvent and solvent-solvent cutoff errors. The results show that although the solute-solvent correction improves the thermodynamic results slightly, physically realistic results are obtained only when the solvent-solvent correction is applied. This further supports past findings that proper treatment of solvent-solvent interactions is as important as that of the solute interactions, and should not be ignored.