Chapter 5 A Review of the TIP4P, TIP4P-Ew, TIP5P, and TIP5P-E Water Models

Abstract

Publisher Summary This chapter presents a review of the TIP4P, TIP4P-Ew, TIP5P, and TIP5P-E water models. The advances in simulation techniques have prompted the re-parameterization of earlier water models, which were originally parameterized using older simulation methods. Many of these newly developed water models focused on reproducing specific properties or a number of properties in a particular phase and other models have been designed to save on computational costs, while some others take advantage of faster computational resources by treating various interactions more effectively. In choosing a water model for use in a molecular simulation, the desired properties of interest must be planned because it will determine which water model would be optimal for the simulation. All the water models presented in the chapter are empirical water models that use a force field equation involving only nonbonded terms because the water molecules themselves are rigid. The chapter presents the calculation of the interaction for any of the water molecules with themselves or external influences and shows the Ewald summation technique to be superior to that of the truncated cut-off method used in simulations.