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

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

doi:10.1103/PhysRevE.69.057702

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

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

School of Medicine

Research output: Contribution to journal › Article › peer-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 language	English (US)
Pages (from-to)	4
Number of pages	1
Journal	Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics
Volume	69
Issue number	5
DOIs	https://doi.org/10.1103/PhysRevE.69.057702
State	Published - 2004

ASJC Scopus subject areas

Statistical and Nonlinear Physics
Statistics and Probability
Condensed Matter Physics

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

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