FREE-ENERGY EVALUATION FROM MOLECULAR-DYNAMICS SIMULATIONS USING FORCE-FIELDS INCLUDING ELECTRONIC POLARIZATION

In a recent publication a method was described for the incorporation of electronic polarizability in molecular dynamics simulations using a noniterative procedure. For thermodynamic integrations, in which the polarizabilities are varied, simple equations can be derived for this noniterative method. In this article it will be shown how the method can be used for thermodynamic integrations and perturbation method calculations to evaluate free energy differences, in which polarizabilities as well as charges are varied.