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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Official URL: http://dx.doi.org/10.1080/002689798167872
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.
| Item Type: | Article |
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| 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 |
| URI: | http://eprints.bbk.ac.uk/id/eprint/173 |
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