Computer Simulation of Polarizarle Fluids: On the Determination of the Induced Dipoles

In a previous paper the reaction field method has been extended to include polarization effects [1]. This has been the basis for developing a consistent and fast scheme to be used in molecular dynamics simulations for dealing with long-range dipolar forces and many-body polarization effects. The iterative procedure has been found to be very convenient method to solve the electrostatic problem with a large number of induced dipoles and charge interactions. Here we analize the stability and the precision of the iterative solution in molecular dynamics runs, i.e. we study the capability of the algorithm to keep finite the errors on the evaluation of the induced dipoles during the run, as well as we evaluate the mean standard error themself as a function of the relevant free parameters of stable iterative procedures. The validity of the derived expressions has been tested numerically by performing molecular dynamics runs with a plausible polarizable model for water.