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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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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.

Item Type: Article
Keyword(s) / Subject(s): computer simulation, water models, molecular dynamics, free energy
School or Research Centre: Birkbeck Schools and Research Centres > School of Science > Biological Sciences
Depositing User: King P M
Date Deposited: 22 Jun 2005
Last Modified: 17 Apr 2013 12:32

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