Optimal temperature ladders in replica exchange simulations

Round trip rates (solid line) and round trip rate per number of replicas (dashed line) as a function of the average acceptance probability for large constant heat capacities. In replica exchange simulations, a temperature ladder with N rungs spans a given temperature interval. Considering systems wi...

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Bibliographic Details
Published in:Chemical physics letters 2009-04, Vol.473 (1), p.193-195
Main Authors: Denschlag, Robert, Lingenheil, Martin, Tavan, Paul
Format: Article
Language:English
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Summary:Round trip rates (solid line) and round trip rate per number of replicas (dashed line) as a function of the average acceptance probability for large constant heat capacities. 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.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2009.03.053