Molecular dynamics in a grid computing environment: experiences using DL_POLY_3 within the eMinerals eScience project

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Persistent URL	http://purl.org/net/epubs/work/38236
Record Status	Checked
Record Id	38236
Title	Molecular dynamics in a grid computing environment: experiences using DL_POLY_3 within the eMinerals eScience project
Contributors	MT Dove, LA Sullivan (Cambridge U.), AM Walker (Cambridge U.), RP Bruin (Cambridge U.), TOH White (Cambridge U.), K Trachenko (Cambridge U.), P Murray-Rust (Cambridge U.), IT Todorov (STFC Daresbury Lab.), RP Tyer, PA Couch (STFC Daresbury Lab.), K Kleese van Dam (STFC Daresbury Lab.), W Smith (STFC Daresbury Lab.)
Abstract	We use the example of a study of the compressibility anomaly in amourphous silica to illustrate how molecular-scale simulations can be performed using grid computing. The potential for running many simulations within a single study requires the use of new data management methods, which are discussed in this paper. The example of silica highlightd the advantage of the use of grid computing for studying subtle effects.
Organisation	CCLRC , CSE , ESC , ESC-DMG , CSE-CCG , ESC-FW
Keywords	Chemistry , Natural environment , XML , metadata , grid computing , eMinerals , Amorphous silica , DL_POLY_3 , Chemical Markup Language
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Language	English (EN)

Type	Details	URI(s)	Local file(s)	Year
Journal Article	Mol Simul 32 (2006): 945-952.	doi:10.1080/08927020600883293	GMOS_A_188255_O.PDF	2006