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Energy difference space random walk to achieve fast free energy calculations

J. Chem. Phys. 128, 191102 (2008); doi:10.1063/1.2927744

Published 15 May 2008

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Donghong Min1 and Wei Yang1,2,3
1School of Computational Science, Florida State University, Tallahassee, Florida 32306, USA
2Department of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306, USA
3Institute of Molecular Biophysics, Florida State University, Tallahassee, Florida 32306, USA
A method is proposed to efficiently obtain free energy differences. In the present algorithm, free energy calculations proceed by the realization of an energy difference space random walk. Thereby, this algorithm can greatly improve the sampling of the regions in phase space where target states overlap. ©2008 American Institute of Physics
History: Received 29 October 2007; accepted 22 April 2008; published 15 May 2008
Permalink: http://link.aip.org/link/?JCPSA6/128/191102/1
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KEYWORDS and PACS

Keywords
PACS
  • 82.60.-s
    Chemical thermodynamics
  • 05.40.-a
    Fluctuation phenomena, random processes, noise, and Brownian motion
  • 05.70.Ce
    Thermodynamic functions and equations of state
  • YEAR: 2008

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PUBLICATION DATA

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