Catalytic tempering: A method for sampling rough energy landscapes by monte carlo.

Catalytic tempering: A method for sampling rough energy landscapes by monte carlo. Research Abstract Details 

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Catalytic tempering: A method for sampling rough energy landscapes by monte carlo. Abstract Text:

G Stolovitzky,B J Berne,

A new Monte Carlo algorithm is presented for the efficient sampling of the Boltzmann distribution of configurations of systems with rough energy landscapes. The method is based on the introduction of a fictitious coordinate y so that the dimensionality of the system is increased by one. This augmented system has a potential surface and a temperature that is made to depend on the new coordinate y in such a way that for a small strip of the y space, called the "normal region," the temperature is set equal to the temperature desired and the potential is the original rough energy potential. To enhance barrier crossing outside the "normal region," the energy barriers are reduced by truncation (with preservation of the potential minima) and the temperature is made to increase with ||y ||. The method, called catalytic tempering or CAT, is found to greatly improve the rate of convergence of Monte Carlo sampling in model systems and to eliminate the quasi-ergodic behavior often found in the sampling of rough energy landscapes.

Catalytic tempering: A method for sampling rough energy landscapes by monte carlo. Publishing Authors By Initials

G Stolovitzky,BJ Berne,

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Catalytic tempering: A method for sampling rough energy landscapes by monte carlo. Journal Published:

PUBLICATION TYPE: Journal Article

Journal: Proceedings of the National Academy of Sciences of

VOLUME: 97

Page Numbers: 11164-9

Journal Abbreviation: Proc. Natl. Acad. Sci. U.S.A.

ISSN: 0027-8424

DAY: 10

MONTH: Oct

YEAR: 2000

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LANGUAGE: eng

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Grant and Affiliation Information for Catalytic tempering: A method for sampling rough energy landscapes by monte carlo.

AFFILIATION: IBM Thomas J. Watson Research Center, P.O. Box 218, Yorktown Heights, NY 10598; and Department of Chemistry, and Center for Biomolecular Simulations, Columbia University, 3000 Broadway, New York, NY 10027, USA.

Country: United States

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MEDLINETA: Proc Natl Acad Sci U S A

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