Optimizing Replica Exchange Moves For Molecular Dynamics
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In this short note we sketch the statistical physics framework of the replica exchange technique when applied to molecular dynamics simulations. In particular, we draw attention to generalized move sets that allow a variety of optimizations as well as new applications of the method.
4 pages, 3 figures; revised version (1 figure added), PRE in press
4 pages, 3 figures; revised version (1 figure added), PRE in press
Keywords
Quantitative Methods, Statistical Mechanics, Computational Physics, Biomolecules