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Phys Rev E Stat Nonlin Soft Matter Phys. 2007 Nov;76(5 Pt 2):057102. Epub 2007 Nov 15.

Optimizing replica exchange moves for molecular dynamics.

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1
John-von-Neumann Institute for Computing, Forschungszentrum Jülich, D-52425 Jülich, Germany. wnadler@mtu.edu

Abstract

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.

PMID:
18233794
DOI:
10.1103/PhysRevE.76.057102
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