Molecular dynamics study of water adopting a potential function with explicit atomic dipole moments and anisotropic polarizabilities Original Research Article

Liquid water is studied in a molecular dynamics simulation using an intermolecular potential where the electrostatic and induction interactions are described with atomic charges, dipole moments and anisotropic dipole polarizability tensors. Avoiding virtual charge sites drastically decreases the simulation time even though a more complex potential form is adopted. Results are presented concerning energies, structure and dynamics of liquid water. The results are similar to a previous simulation using a NEMO potential with virtual charge sites [J. Phys. Chem. 94 (1990) 1649], but we find a somewhat more ice-like behaviour.