期刊
CHEMICAL PHYSICS LETTERS
卷 473, 期 1-3, 页码 193-195出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2009.03.053
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资金
- Deutsche Forschungsgemeinschaft [SFB 533/C1, SFB 749/C4]
In replica exchange simulations, a temperature ladder with N rungs spans a given temperature interval. Considering systems with heat capacities independent of the temperature, here we address the question of how large N should be chosen for an optimally fast diffusion of the replicas through the temperature space. Using a simple example we show that choosing average acceptance probabilities of about 45% and computing N accordingly maximizes the round trip rates r across the given temperature range. This result differs from previous analyses which suggested smaller average acceptance probabilities of about 23%. We show that the latter choice maximizes the ratio r/N instead of r. (C) 2009 Published by Elsevier B.V.
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