Single-ensemble nonequilibrium path-sampling estimates of free energy differences

F. Marty Ytreberg, Daniel Zuckerman

Research output: Contribution to journalArticle

91 Citations (Scopus)

Abstract

The single-ensemble, path sampling approach to calculate free energy difference based on Jarzynski's relation was discussed. The method performs roughly one hundred times faster than either optimized Jarzynski caluclations for a two-dimensional 'toy' test system. It was found that the single-ensemble path sampling (SEPS) method generates δF estimates over 100 × more efficiently than standard Jarzynski and conventional termodynamic integration calculations. The approach relies on an extremely simple importance sampling formalism and therefore appears to be readily extendable to molecular systems.

Original languageEnglish (US)
Pages (from-to)10876-10879
Number of pages4
JournalJournal of Chemical Physics
Volume120
Issue number23
DOIs
StatePublished - Jun 15 2004
Externally publishedYes

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Free energy
sampling
free energy
Sampling
Importance sampling
estimates
formalism

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Single-ensemble nonequilibrium path-sampling estimates of free energy differences. / Ytreberg, F. Marty; Zuckerman, Daniel.

In: Journal of Chemical Physics, Vol. 120, No. 23, 15.06.2004, p. 10876-10879.

Research output: Contribution to journalArticle

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