Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew.
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 nonpolarizable 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 1 degrees C, and reproduces experimental bulk-densities and the enthalpy of vaporization, DeltaH(vap), from -37.5 to 127 degrees C 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 77 degrees C 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.
IBM Almaden Research Center, San Jose, California 95120, USA. hans@almaden.ibm.com
Hans W
HW
Horn
William C
WC
Swope
Jed W
JW
Pitera
Jeffry D
JD
Madura
Thomas J
TJ
Dick
Greg L
GL
Hura
Teresa
T
Head-Gordon
D003198:Computer Simulation; D007700:Kinetics; D008956:Models, Chemical; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
D014867:Water