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The free energy difference between 3-point water models

By Paul M. King

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

Topics: bcs
Publisher: Taylor and Francis
Year: 1998
OAI identifier: oai:eprints.bbk.ac.uk.oai2:173

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Citations

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