Development of an Improved Four-Site Water Model for Bio-Molecular Simulations: TIP4P-Ew

Copyright © (2004) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics

A re-parameterization of the standard TIP4P water model for use with Ewald techniques is introduced, providing an overall global improvement in water properties relative to several popular non-polarizable and polarizable water potentials. Using high precision simulations, and careful application of standard analytical corrections, we show that the new TIP4P-Ew potential has a density maximum at approximately 1oC, and reproduces experimental bulk-densities and the enthalpy of vaporization, deltaHvap, from -37.5 to 127 oC at 1 atm with an absolute average error of less than 1%. Structural properties are in very good agreement with X-ray scattering intensities at temperatures between 0 and 77oC and dynamical properties such as self-diffusion coefficient are in excellent agreement with experiment. The parameterization approach used can be easily generalized to rehabilitate any water force field using available experimental data over a range of thermodynamic points.

By: Hans W. Horn, William C. Swope, Jed W. Pitera, Jeffry D. Madura, Thomas J. Dick, Greg L. Hura, Teresa Head-Gordon

Published in: Journal of Chemical Physics, volume 120, (no 20), pages 9665-78 in 2004


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