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/content/aip/journal/jcp/130/8/10.1063/1.3081626
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/content/aip/journal/jcp/130/8/10.1063/1.3081626
2009-02-24
2016-08-25

Abstract

We recently applied a multistage reweighting scheme to demonstrate the sampling of equilibrium configurational distributions of peptides from nonequilibrium, simulated annealing trajectories [E. Lyman and D. M. Zuckerman, J. Chem. Phys.127, 065101 (2007)]. Here we demonstrate that a statistical variance reduction technique, resampling, improves the efficiency of the protocol by about a factor of 3 in a penta-alanine system. While we are not optimistic for the ultimate efficiency of purely temperature-based sampling methods, resampling-type improvements ought to find application in other (formally equivalent) nonequilibrium sampling protocols, such as Jarzynski-relation calculations and annealing-basedNMRstructure calculations.

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