Molecular dynamics study of TIP3P, SPC/E and TIP4P water models at room temperature

Abstract

Molecular dynamics simulations of three water models, namely, TIP3P, SPC/E, and TIP4P which are commonly used in biomolecular simulations were carried out at room temperature. Multinanosecond trajectories were generated to analyze the structural and dynamical properties of the three water models. It has found that depending on the water models the properties change significantly.The structural behavior of water was studied by calculating pair-correlation function between the oxygen atoms of water molecules. Interestingly, it has noticed that waters of TIP4P model are highly structured as compared to the other two models. Further translational motions of the water molecules were found to be highly restricted for the SPC/E model as compared to the other two models. The diffusion-coefficient of TIP3P water was found to be twice as compared to SPC/E water model. Our findings correlate well with the experimentally available data.