Anatomy of a grid-enabled molecular simulation study: the compressibility of amorphous silica

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Persistent URL	http://purl.org/net/epubs/work/36703
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Record Id	36703
Title	Anatomy of a grid-enabled molecular simulation study: the compressibility of amorphous silica
Contributors	AM Walker (Cambridge U.), MT Dove (Cambridge U.), LA Sullivan (Cambridge U.), TOH White (Cambridge U.), K Trachenko (Cambridge U.), RP Bruin (Cambridge U.), P Murray-Rust (Cambridge U.), RP Tyer (CCLRC Daresbury Lab.), PA Couch (CCLRC Daresbury Lab.), W Smith (CCLRC Daresbury Lab.), IT Todorov (CCLRC Daresbury Lab.), K Kleese van Dam (CCLRC Daresbury Lab.)
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 amporphous 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 advantegeous 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 be haviour of amorphous silica under pressure.
Organisation	CCLRC , ESC , ESC-DMG , ESC-GTG
Keywords	Natural environment , Data Management , Metadata , SRB , Earth Science , eMinerals
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Language	English (EN)

Type	Details	URI(s)	Local file(s)	Year
Paper In Conference Proceedings	In UK e-Science All Hands Meeting 2006 (AHM2006), Nottingham, UK, 18-21 Sept 2006, (2006).		640.pdf	2006