期刊
CHEMICAL PHYSICS LETTERS
卷 329, 期 3-4, 页码 261-270出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/S0009-2614(00)00999-4
关键词
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We propose two efficient algorithms for configurational sampling of systems with rough energy landscape. The first one is a new method for the determination of the multicanonical weight factor. In this method, a short replica-exchange simulation is performed and the multicanonical weight factor is obtained by the multiple histogram reweighting techniques. The second one is a further extension of the first in which a replica-exchange multicanonical simulation is performed with a small number of replicas. These new algorithms are particularly useful for studying the protein folding problem. (C) 2000 Elsevier Science B.V, All rights reserved.
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