Zhang Cheng, Ma Jianpeng
Department of Bioengineering, Rice University, Houston, Texas 77005, USA.
J Chem Phys. 2008 Oct 7;129(13):134112. doi: 10.1063/1.2988339.
We compared the sampling efficiency of simulated tempering and replica exchange. Our results indicate that simulated tempering is superior to replica exchange if the parameters for temperature transition in simulated tempering are adjusted to be proportional to the partition function. It is shown that, in simulated tempering, the rate of traversing energy space of different temperatures is much higher than that in replica exchange, especially in the case of low tempering frequency and/or larger temperature separations.
我们比较了模拟回火和副本交换的采样效率。我们的结果表明，如果将模拟回火中温度转变的参数调整为与配分函数成比例，那么模拟回火优于副本交换。结果表明，在模拟回火中，遍历不同温度能量空间的速率远高于副本交换，特别是在回火频率较低和/或温度间隔较大的情况下。
