Molecular dynamics studies of liquids using a Beowulf computer

Molecular dynamics is a popular methodology for investigating the properties of liquids. In this article, the historical development of the subject and its current status will be briefly reviewed. The different parallelisation strategies that are commonly used are discussed, highlighting their relat...

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Published inContemporary physics Vol. 44; no. 5; pp. 435 - 450
Main Author Mij, Probert
Format Journal Article
LanguageEnglish
Published London Taylor & Francis Group 01.09.2003
Taylor & Francis Ltd
Subjects
Computers
Fluid dynamics
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Abstract Molecular dynamics is a popular methodology for investigating the properties of liquids. In this article, the historical development of the subject and its current status will be briefly reviewed. The different parallelisation strategies that are commonly used are discussed, highlighting their relative strengths and weaknesses. Particular attention is given to the software and hardware aspects of implementing these algorithms on the 'Beowulf class' of parallel computers. Finally, three different examples of parallel molecular dynamics studies on a Beowulf computer will be discussed, that are indicative of the range of potential applications.
AbstractList Molecular dynamics is a popular methodology for investigating the properties of liquids. In this article, the historical development of the subject and its current status will be briefly reviewed. The different parallelisation strategies that are commonly used are discussed, highlighting their relative strengths and weaknesses. Particular attention is given to the software and hardware aspects of implementing these algorithms on the 'Beowulf class' of parallel computers. Finally, three different examples of parallel molecular dynamics studies on a Beowulf computer will be discussed, that are indicative of the range of potential applications.
Author Mij, Probert
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Title Molecular dynamics studies of liquids using a Beowulf computer
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