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Ensuring Mixing Efficiency of Replica-Exchange Molecular Dynamics Simulations

Abraham, Mark; Gready, Jill

Description

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

CollectionsANU Research Publications
Date published: 2008
Type: Journal article
URI: http://hdl.handle.net/1885/35582
Source: Journal of Chemical Theory and Computation (JCTC)
DOI: 10.1021/ct800016r

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