Test of the overlap ratio method on the calculation of the aqueous hydration free energy difference between acetone and dimethylamine

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Abstract

The overlap ratio method, used previously for relatively simple systems only, has been tested successfully in an aqueous system: the calculation of the hydration free energy difference between acetone and dimethylamine. The results are compared with previous calculations on the same system using the perturbation method and the finite difference thermodynamic integration method.

Original languageEnglish
Pages (from-to)219-223
Number of pages5
JournalMolecular Physics
Volume65
Issue number1
DOIs
StatePublished - Sep 1988
Externally publishedYes

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