Using overlap and funnel sampling to obtain accurate free energies from nonequilibrium work measurements

Nandou Lu, D. Wu, Thomas B. Woolf, David A. Kofke

Research output: Contribution to journalArticlepeer-review

Abstract

Two concepts are presented for accurate nonequilibrium work free-energy measurements, realized both in molecular simulation and experiment. First, the need for an intermediate important to both the reference and the target systems (overlap) is indicated. Second, the use of a soft path from each end point to the intermediate (funnel) is demonstrated. Schemes implementing these concepts dramatically improve efficiency and accuracy of free energy calculations, as shown by calculation of the free energy of ion charging in water, and the free energy change in mutation of an adenosine molecule.

Original languageEnglish (US)
Pages (from-to)4
Number of pages1
JournalPhysical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics
Volume69
Issue number5
DOIs
StatePublished - 2004

ASJC Scopus subject areas

  • Statistical and Nonlinear Physics
  • Statistics and Probability
  • Condensed Matter Physics

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