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Resampling improves the efficiency of a “fast-switch” equilibrium sampling protocol.
- Source :
-
Journal of Chemical Physics . 2/28/2009, Vol. 130 Issue 8, pN.PAG. 3p. 2 Graphs. - Publication Year :
- 2009
-
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-based NMR structure calculations. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 130
- Issue :
- 8
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 36780112
- Full Text :
- https://doi.org/10.1063/1.3081626