Comparison of water models for structure prediction

In addition to some older models that are still popular today, new or re-parametrized classical models using effective pair-additive potentials that have appeared in recent years are examined. Molecular dynamics simulations were performed over a wide range of temperatures and the resulting trajectories were used to calculate the partial radial distribution functions. The total scattering structure factors were compared with data from neutron and X-ray diffraction experiments.

Our analysis indicates that models with more than four interaction sites, as well as flexible or polarizable models with higher computational requirements, do not provide a significant advantage in accurately describing the structure. On the other hand, recent three-site models have made considerable progress in this area, although the best agreement with experimental data over the entire temperature range was achieved with four-site, TIP4P-type models.