Generalized ensemble simulations for complex systems
Generalized ensemble simulations for complex systems
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DOI：
10.1016/s0010-4655(02)00203-5
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发表时间：
2002-08-01
影响因子：
6.3
通讯作者：
Berg, BA
中科院分区：
文献类型：
--
作者：
Berg, BA
计算物理、规范期望值的最有效MC权值不一定是规范集合的权值。适当地使用广义集成可以使仿真更快地收敛。虽然没有自然实现，但这些集成可以在计算机上实现。近年来，人们对复杂系统的广义系综进行了研究。对于这些系统，典型的冲突约束会导致自由能垒，从而使构型空间碎片化。主要感兴趣的例子是自旋玻璃和蛋白质。在我的概述中，我首先评论了几种主要方法的优缺点，包括多规范模拟、转换变量方法和并行回火。随后，提出了两个应用：三维Edwards-Anderson - Ising自旋玻璃的Parisi重叠分布的新分析和氨基酸同源低聚物的螺旋圈跃迁。(C) 2002 Elsevier Science B.V.版权所有
The most efficient MC weights for the calculation of physical, canonical expectation values are not necessarily those of the canonical ensemble. The use of suitably generalized ensembles can lead to a much faster convergence of the simulation. Although not realized by nature, these ensembles can be implemented on computers. In recent years generalized ensembles have in particular been studied for the simulation of complex systems. For these systems it is typical that conflicting constraints lead to free energy barriers, which fragment the configuration space. Examples of major interest are spin glasses and proteins. In my overview I first comment on the strengths and weaknesses of a few major approaches, multicanonical simulations, transition variable methods, and parallel tempering. Subsequently, two applications are presented: a new analysis of the Parisi overlap distribution for the 3D Edwards-Anderson Ising spin glass and the helix-coil transition of amino-acid homo-oligomers. (C) 2002 Elsevier Science B.V. All rights reserved.