Weights and acceptance ratios in generalized ensemble simulations
نویسنده
چکیده
This paper addresses issues related to weights and acceptance ratios in generalized ensemble simulation (GES), while comparing two algorithms of GES: serial (e.g., simulated tempering) and parallel (e.g., parallel tempering or replica exchange). We derive a cumulant approximation formula for optimal weights in the serial GES and discuss its effectiveness in practical applications. We compare the acceptance ratios of the serial and parallel GES and prove that provided optimal weights are used, the serial GES has higher acceptance ratios than does the parallel GES. The duality between forward and reverse transitions is at the heart of the derivations throughout the paper.
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