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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 94, 1998 - Issue 4
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Original Articles

The free energy differences between 3-point water models

Pages 717-725 | Published online: 03 Dec 2010
 

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 300K and 1atm pressure is SPC/E > SPC > TIP3P. The magnitudes of these stabilities are quantified and an estimate of the precision of the values is made.

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