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Optimal allocation of replicas in parallel tempering simulations

J. Chem. Phys. 122, 024111 (2005); doi:10.1063/1.1831273

Published 21 December 2004

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Nitin Rathore, Manan Chopra, and Juan J. de Pablo
Department of Chemical and Biological Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706
We have studied the efficiency of parallel tempering simulations for a variety of systems including a coarse-grained protein, an atomistic model polypeptide, and the Lennard-Jones fluid. A scheme is proposed for the optimal allocation of temperatures in these simulations. The method is compared to the existing empirical approaches used for this purpose. Accuracy associated with the computed thermodynamic quantities such as specific heat is also computed and their dependence on the trial-exchange acceptance rate is reported. ©2005 American Institute of Physics.
History: Received 14 September 2004; accepted 20 October 2004; published 21 December 2004
Permalink: http://link.aip.org/link/?JCPSA6/122/024111/1
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KEYWORDS and PACS

Keywords
PACS
  • 61.20.Ja
    Computer simulation of liquid structure
  • 65.20.+w
    Thermal properties of liquids: heat capacity, thermal expansion, etc
  • YEAR: 2005

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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