On the acceptance probability of replica-exchange Monte Carlo trials
On the acceptance probability of replica-exchange Monte Carlo trials
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DOI：
10.1063/1.1507776
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发表时间：
2002-10-15
影响因子：
4.4
通讯作者：
Kofke, DA
中科院分区：
文献类型：
--
作者：
Kofke, DA
分析了平行回火蒙特卡罗分子模拟方法中接受交换试验的平均概率。参数，这个量应该与相位之间的熵差，并从一个简单的Lennard-Jones系统的模拟结果定性地支持这一论点。另一种分析的基础上的副本对的能量分布，并推导出一个精确的表达式的试探移动接受概率的重叠这些分布。一个更详细的表达式，提出了使用近似的恒定的热容量，和这个结果的渐近形式，良好的大系统尺寸，报告。详细的分析与模拟数据定量一致。它进一步表明，治疗的能量分布高斯是一个不适当的方式来分析的接受概率。(C)2002年美国物理学会。
An analysis is presented of the average probability of accepting an exchange trial in the parallel-tempering Monte Carlo molecular simulation method. Arguments are given that this quantity should be related to the entropy difference between the phases, and results from simulations of a simple Lennard-Jones system are presented to support this argument qualitatively. Another analysis based on the energy distributions of a replica pair is presented, and an exact expression for the trial-move acceptance probability in terms of the overlap of these distributions is derived. A more detailed expression is presented using an approximation of constant heat capacity, and an asymptotic form for this result, good for large system sizes, is reported. The detailed analyses are in quantitative agreement with the simulation data. It is further shown that treatment of the energy distributions as Gaussians is an inappropriate way to analyze the acceptance probability. (C) 2002 American Institute of Physics.