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    The free energy difference between 3-point water models

    King, Paul M. (1998) The free energy difference between 3-point water models. Molecular Physics 94 (4), pp. 717-725. ISSN 0026-8976.

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    Abstract

    This paper describes precise calculations to determine the free energy differences between 3-point models of liquid water, using the method of thermodynamic integration and molecular dynamics. For the three models considered in this study the order of thermodynamic stability at 300 K and 1 atm pressure is SPC/E > SPC > TIP3P. The magnitudes of these stabilities are quantified and an estimate of the precision of the values is made.

    Metadata

    Item Type: Article
    Keyword(s) / Subject(s): computer simulation, water models, molecular dynamics, free energy
    School: Birkbeck Schools and Departments > School of Science > Biological Sciences
    Depositing User: Paul King
    Date Deposited: 22 Jun 2005
    Last Modified: 17 Apr 2013 12:32
    URI: http://eprints.bbk.ac.uk/id/eprint/173

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