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Paper ID: 1505

Anatomy of a grid-enabled molecular simulation study: the compressibility of amorphous silica
Andrew M,Walker Martin T,Dove Lucy A,Sullivan Kostya,Trachenko Richard P,Bruin Toby OH,White Peter,Murray-Rust Rik P,Tyer Phillip A,Couch Ilian T,Todorov William,Smith Kerstin,Kleese van Dam

Appeared in: Proceedings of the UK e-Science All Hands Conference 2006 website: http://www.allhands.org.uk/2006/
Page Numbers:653 - 661
Publisher: National e-Science Centre
Year: 2006
ISBN/ISSN: 0-9553988-0-0
Contributing Organisation(s):
Field of Science: e-Science

URL: http://www.allhands.org.uk/2006/proceedings/papers/640.pdf

Abstract: We report a case study in grid computing with associated data and metadata management in which we have used molecular dynamics to investigate the anomalous compressibility maximum in amorphous silica. The primary advantage of grid computing is that it enables such an investigation to be performed as a highly-detailed sweep through the relevant parameter (pressure in this case); this is advantageous when looking for derived quantities that show unusual behaviour. However, this brings with it certain data management challenges. In this paper we discuss how we have used grid computing with data and metadata management tools to obtain new insights into the behaviour of amorphous silica under pressure.

Keywords: e-Science, AHM 2006


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