Comparison of water models for structure prediction

Abstract

Describing the interactions of water molecules is one of the most common, yet critical, tasks in molecular dynamics simulations. Because of its unique properties, hundreds of attempts have been made to construct an ideal interaction potential model for water. In various studies, the models have been evaluated based on their ability to reproduce different properties of water. This work focuses on the atomic-scale structure in the liquid phase of water. Forty-four classical water potential models are compared to identify those that can accurately describe the structure in alignment with experimental results. 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.

97 pages together with supplementary; submitted to Journal of Molecular Liqudis

References in corpus (7)

• Building Water Models, A Different Approach
• What ice can teach us about water interactions: a critical comparison of the performance of different water models
• The Individual and Collective Effects of Exact Exchange and Dispersion Interactions on the Ab Initio Structure of Liquid Water
• On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice
• Temperature Dependence of Thermodynamic, Dynamical and Dielectric Properties of Water Models
• Reverse Monte Carlo modeling of liquid water with the explicit use of the SPC/E interatomic potential
• An independent, general method for checking consistency between diffraction data and partial radial distribution functions derived from them: the example of liquid water