The work-Hamiltonian connection and the usefulness of the Jarzynski equality for free energy calculations
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Silbey_The work-hamiltonian.pdf
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Author(s)
Zimanyi, Eric N.
Silbey, Robert J.
Date Issued
May 2009
Journal
Journal of Chemical Physics
Publisher
American Institute of Physics
Citation
Zimanyi, Eric N., and Robert J. Silbey. “The work-Hamiltonian connection and the usefulness of the Jarzynski equality for free energy calculations.” The Journal of Chemical Physics 130, no. 17 (2009): 171102.
Version
Author's final manuscript
Abstract
The connection between work and changes in the Hamiltonian for a system with a time-dependent Hamiltonian has recently been called into question, casting doubt on the usefulness of the Jarzynski equality for calculating free energy changes. In this paper, we discuss the relationship between two possible definitions of free energy and show how some recent disagreements regarding the applicability of the Jarzynski equality are the result of different authors' using different definitions of free energy. Finally, in light of the recently raised doubts, we explicitly demonstrate that it is indeed possible to obtain physically relevant free energy profiles from molecular pulling experiments by using the Jarzynski equality and the results of Hummer and Szabo.
MIT Department
Massachusetts Institute of Technology. Department of Chemistry
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Creative Commons Attribution-Noncommercial-Share Alike 3.0
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DOI of Published Version
https://doi.org/10.1063/1.3132747
