Phys. Rev. E 80, 046705 (2009) [4 pages]Minimizing thermodynamic length to select intermediate states for free-energy calculations and replica-exchange simulationsSee Also: Publisher's Note
In computational thermodynamics, a sequence of intermediate states is commonly introduced to connect two equilibrium states. We consider two cases where the choice of intermediate states is particularly important: minimizing statistical error in free-energy difference calculations and maximizing average acceptance probabilities in replica-exchange simulations. We derive bounds for these quantities in terms of the thermodynamic distance between the intermediates, and show that in both cases the intermediates should be chosen as equidistant points along a geodesic connecting the end states. This article is available under the terms of the Creative Commons Attribution 3.0 License. Further distribution of this work must maintain attribution to the author(s) and the published article’s title, journal citation, and DOI. © 2009 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevE.80.046705
DOI:
10.1103/PhysRevE.80.046705
PACS:
05.10.−a, 02.70.−c, 05.70.Ce
See AlsoPublisher's Note: Daniel K. Shenfeld, Huafeng Xu, Michael P. Eastwood, Ron O. Dror, and David E. Shaw, Publisher's Note: Minimizing thermodynamic length to select intermediate states for free-energy calculations and replica-exchange simulations [Phys. Rev. E 80, 046705 (2009)], Phys. Rev. E 80, 049904 (2009). |
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