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

J. Chem. Phys. 120, 9665 (2004); doi:10.1063/1.1683075

Issue Date: 22 May 2004

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Hans W. Horn, William C. Swope, and Jed W. Pitera
IBM Almaden Research Center, San Jose, California 95120

Jeffry D. Madura and Thomas J. Dick
Department of Chemistry and Biochemistry, Center for Computational Sciences, Duquesne University, Pittsburgh, Pennsylvania 15282

Greg L. Hura
Graduate Group in Biophysics, University of California, Berkeley, California 94720

Teresa Head-Gordon
Graduate Group in Biophysics and Department of Bioengineering, University of California, Berkeley, California 94720
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 ~1 °C, and reproduces experimental bulk-densities and the enthalpy of vaporization, DeltaHvap, from –37.5 to 127 °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 °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. ©2004 American Institute of Physics.
History: Received 1 December 2003; accepted 22 January 2004
Permalink: http://link.aip.org/link/?JCPSA6/120/9665/1
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KEYWORDS and PACS

Keywords
PACS
  • 87.15.Aa
    Theory and modeling in molecular biophysics; computer simulation
  • 87.15.By
    Structure and bonding of biomolecules
  • 33.15.Kr
    Molecular electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility
  • 34.20.-b
    Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions
  • 82.60.Cx
    Enthalpies of combustion, reaction, and formation (chemistry)
  • 82.30.Nr
    Association, addition, insertion, cluster formation (chemical reactions)
  • YEAR: 2004

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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AIP is a member of CrossRef AIP

REFERENCES (62)
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