Exploiting multiple levels of parallelism in Molecular Dynamics based calculations via modern techniques and software paradigms on distributed memory computers☆
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31.15Qg
31.15Kb
31.15Ar
02.70Ns
Keywords
Molecular dynamics
Ab initio molecular dynamics
Canonical ensemble
Isothermal-isobaric ensemble
Path integral methods
Ab initio path integrals
Parallel algorithms
PINY_MD package
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This paper is published as part of a thematic issue on Parallel Computing in Chemical Physics.
Copyright © 2000 Published by Elsevier B.V.