DOI: 10.1063/1.480844. Multicanonical jump walk annealing: An efficient method for geometric optimization

Multicanonical jump walk annealing: An efficient method for geometric optimization

10.1063/1.480844

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A new global optimization method, multicanonical jump walk annealing (MJWA), is proposed and applied to the geometric optimization of Lennard-Jones and Morse clusters and the hydrophobic (B), hydrophilic (L), and neutral (N) (BLN) protein model. The method efficiently finds the global minima of these systems. In four comparative studies, MJWA greatly outperforms the conventional simulated annealing in locating the global minima. Theoretical comparison with other global optimization methods is discussed. Through this paper, we demonstrate a criterion for devising stochastic global optimization schemes. Namely, a stochastic global optimization method must favor the global minimum thermodynamically and at the same time be able to cross the high energy barriers.

Bibliography

Xu, H., & Berne, B. J. (2000). Multicanonical jump walk annealing: An efficient method for geometric optimization. The Journal of Chemical Physics, 112(6), 2701â2708.

Authors 2

Huafeng Xu (first)
B. J. Berne (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:19 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 5:37 p.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 6:10 p.m.)
Issued	25 years, 6 months ago (Feb. 8, 2000)
Published	25 years, 6 months ago (Feb. 8, 2000)
Published Print	25 years, 6 months ago (Feb. 8, 2000)

Funders 0

None

BibTeX

@article{Xu_2000, title={Multicanonical jump walk annealing: An efficient method for geometric optimization}, volume={112}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.480844}, DOI={10.1063/1.480844}, number={6}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Xu, Huafeng and Berne, B. J.}, year={2000}, month=feb, pages={2701–2708} }

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