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Ensuring Mixing Efficiency of Replica-Exchange Molecular Dynamics Simulations

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Date

2008

Authors

Abraham, Mark
Gready, Jill

Journal Title

Journal ISSN

Volume Title

Publisher

American Chemical Society

Abstract

We address the question of constructing a protocol for replica-exchange molecular dynamics (REMD) simulations that make efficient use of the replica space, assess whether published applications are achieving such "mixing" efficiency, and provide a how-to

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Citation

URI

http://hdl.handle.net/1885/35582

Collections

ANU Research Publications

Source

Journal of Chemical Theory and Computation (JCTC)

Type

Journal article

Book Title

Entity type

Access Statement

License Rights

DOI

10.1021/ct800016r

Restricted until

2037-12-31

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