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Appropriate methods to combine forward and reverse free-energy perturbation averages

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174 Scopus citations

Abstract

Different methods to combine forward and reverse free-energy perturbation averages for two systems were analyzed. The methods were examined in several applications such as the chemical potential of a high-density Lennard-Jones system and the chemical potential of a model for water. The analysis showed that the Bennet's method weighting are very effective at obtaining an accurate result for combining forward and reverse free-energy perturbation averages.

Original languageEnglish
Pages (from-to)2977-2984
Number of pages8
JournalJournal of Chemical Physics
Volume118
Issue number7
DOIs
StatePublished - Feb 15 2003

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