A classical polarizable model for simulations of water and ice.

@article{Viererblov2011ACP,
  title={A classical polarizable model for simulations of water and ice.},
  author={Linda Viererblov{\'a} and Jiř{\'i} Kolafa},
  journal={Physical chemistry chemical physics : PCCP},
  year={2011},
  volume={13 44},
  pages={19925-35}
}
We develop a classical rigid polarizable model of water for molecular simulations of water and ice. The model uses the Rowlinson five-site geometry: oxygen bearing the Lennard-Jones interaction and linearly polarizable point dipole, two positively charged hydrogens, and two massless negative charges placed symmetrically off oxygen so that the experimental dipole moment is reproduced. The target properties are the densities of water and ice Ih, diffusivity, enthalpies of fusion and vaporization… CONTINUE READING