Generalized-ensemble Monte Carlo method for systems with rough energy landscape

被引:116
作者
Hansmann, UHE
Okamoto, Y
机构
[1] Department of Theoretical Studies, Institute for Molecular Science, Okazaki, Aichi
来源
PHYSICAL REVIEW E | 1997年 / 56卷 / 02期
关键词
D O I
10.1103/PhysRevE.56.2228
中图分类号
O35 [流体力学]; O53 [等离子体物理学];
学科分类号
070204 ; 080103 ; 080704 ;
摘要
We present a Monte Carlo algorithm which enhances equilibrization of low-temperature simulations and allows sampling of configurations over a large range of energies. The method is based on a non-Boltzmann probability weight factor and is another version of the so-called generalized-ensemble techniques. The effectiveness of the approach is demonstrated for the system of a small peptide, an example of the frustrated system with a rugged energy landscape.
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页码:2228 / 2233
页数:6
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