A simple polarizable model of water based on classical Drude oscillators

A simple polarizable water model is developed and optimized for molecular dynamics simulations of the liquid phase under ambient conditions. The permanent charge distribution of the water molecule is represented by three point charges: two hydrogen sites and one additional M site positioned along the HOH bisector. Electronic induction is represented by introducing a classical charged Drude particle attached to the oxygen by a harmonic spring. The oxygen site carries an equal and opposite charge, and is the center of an intermolecular Lennard-Jones interaction. The HOH gas-phase experimental geometry is maintained rigidly and the dipole of the isolated molecule is 1.85 D, in accord with experiment. The model is…