Effect of distributing multipoles and polarizabilities on molecular dynamics simulations of water

A series of molecular dynamics simulations of liquid water has been carried out using different electrostatic models. The models tested include the distributed point charges and dipoles and the corresponding polarizabilities obtained from Stoneʹs partitioning (DMA and DPA) and those obtained from an extension of Baderʹs 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) liquid properties are sensitive to the values of the distributed charges and dipole moments and less dependent on the choice of the polarizability partitioning.