Replica-exchange extensions of simulated tempering method
Replica-exchange extensions of simulated tempering method
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DOI：
10.1063/1.1766015
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发表时间：
2004-08-08
影响因子：
4.4
通讯作者：
Okamoto, Y
中科院分区：
文献类型：
--
作者：
Mitsutake, A;Okamoto, Y
在本文中，我们考虑两个著名的广义集成算法，即模拟回火和复制交换方法的组合。我们讨论这种组合的两个例子。一种是复制交换模拟回火法，另一种是复制交换模拟回火法。在前一种方法中，首先进行一个短的复制交换模拟，并通过多重直方图重加权技术获得模拟回火权重因子。这种模拟回火权重因子的确定过程比通常的迭代过程更快、更简单。然后用该权重因子进行长时间模拟回火生产运行。后一种方法是前者的进一步扩展，其中模拟回火副本交换模拟是用少量的副本进行的。这些算法对于研究具有粗糙能量景观的受挫系统特别有用。我们详细地给出了这两种方法的公式，并以17个残基的螺旋肽系统为例证明了它们的有效性。(C)2004年，美国物理学会。
In this paper we consider combinations of two well-known generalized-ensemble algorithms, namely, simulated tempering and replica-exchange method. We discuss two examples of such combinations. One is the replica-exchange simulated tempering and the other is the simulated tempering replica-exchange method. In the former method, a short replica-exchange simulation is first performed and the simulated tempering weight factor is obtained by the multiple-histogram reweighting techniques. This process of simulated tempering weight factor determination is faster and simpler than that in the usual iterative process. A long simulated tempering production run is then performed with this weight factor. The latter method is a further extension of the former in which a simulated tempering replica-exchange simulation is performed with a small number of replicas. These algorithms are particularly useful for studying frustrated systems with rough energy landscape. We give the formulations of these two methods in detail and demonstrate their effectiveness taking the example of the system of a 17-residue helical peptide. (C) 2004 American Institute of Physics.