A FLEXIBLE POLARIZABLE SIMPLE POINT-CHARGE WATER MODEL

The purpose of this paper is to report the properties of a flexible water model that is computationally simple enough so that it can be applied to the molecular dynamics study of partial ensembles of liquid water in the presence of local perturbations, such as those arising from ions, surfaces, and electrical fields. This model is based on a 3-point version with both flexible geometry and polarization. The positions of the point charges are fixed, but their values are variable according to the local field. By use of this model, we have investigated a molecular dynamics simulation of the static and dynamic properties of liquid water at room temperature and normal density. Comparisons with experimental data and other model calculations are made.