BIROn - Birkbeck Institutional Research Online

    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.

    [img]
    Preview
    Text
    paper.pdf

    Download (205kB) | Preview

    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 Faculties and Schools > Faculty of Science > School of Natural Sciences
    Depositing User: Paul King
    Date Deposited: 22 Jun 2005
    Last Modified: 02 Aug 2023 16:46
    URI: https://eprints.bbk.ac.uk/id/eprint/173

    Statistics

    Activity Overview
    6 month trend
    1,073Downloads
    6 month trend
    515Hits

    Additional statistics are available via IRStats2.

    Archive Staff Only (login required)

    Edit/View Item
    Edit/View Item