EFFECT OF DISTRIBUTING MULTIPOLES AND POLARIZABILITIES ON MOLECULAR-DYNAMICS SIMULATIONS OF WATER

A series of molecular dynamics simulations of liquid water has been ca rried out using different electrostatic models. The models tested incl ude the distributed point charges and dipoles and the corresponding po larizabilities obtained from Stone's partitioning (DMA and DPA) and th ose obtained from an extension of Bader's topological theory of atoms in a molecule. It is shown that (i) distributing the polarizability on atomic sites has an important effect on liquid properties, (ii) liqui d properties are sensitive to the values of the distributed charges an d dipole moments and less dependent on the choice of the polarizabilit y partitioning.