Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew.

@article{Horn2004DevelopmentOA,
  title={Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew.},
  author={Hans W. Horn and William Swope and J. Pitera and J. Madura and T. J. Dick and Greg L. Hura and T. Head-Gordon},
  journal={The Journal of chemical physics},
  year={2004},
  volume={120 20},
  pages={
          9665-78
        }
}
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… Expand
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