Computation of free energy

Wilfred F. Van Gunsteren, Xavier Daura, Alan E. Mark

Research output: Contribution to journalArticleResearchpeer-review

79 Citations (Scopus)


Many quantities that are standardly used to characterize a chemical system are related to free-energy differences between particular states of the system. By statistical mechanics, free-energy differences may be expressed in terms of averages over ensembles of atomic configurations for the molecular system of interest. Here, we review the most useful formulae to calculate free-energy differences from ensembles generated by molecular simulation, illustrate a number of recent developments, and highlight practical aspects of such calculations with examples selected from the literature.
Original languageEnglish
Pages (from-to)3113-3129
JournalHelvetica Chimica Acta
Issue number10
Publication statusPublished - 1 Jan 2002

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