Temperature dependence of thermodynamic, dynamical, and dielectric properties of water models

We investigate the temperature dependence of thermodynamic (density and isobaric heat capacity), dynamical (self-diffusion coefficient and shear viscosity), and dielectric properties of several water models, such as the commonly employed TIP3P water model, the well-established four-point water model TIP4P-2005, and the recently developed four-point water model TIP4P-D. We focus on the temperature range of interest for the field of computational biophysics and soft matter (280-350 K). The four-point water models lead to a spectacularly improved agreement with experimental data, strongly suggesting that the use of more modern parameterizations should be favored compared to the more traditional TIP3P for modeling temperature-dependent phenomena in biomolecular systems. Published under an exclusive license by AIP Publishing.

Automated summary

This study investigates the temperature dependence of different water models and finds that four-point water models are more suitable than the traditional TIP3P model for modeling temperature-dependent phenomena in biomolecular systems.