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Persistent URL http://purl.org/net/epubs/work/38236
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Record Id 38236
Title Molecular dynamics in a grid computing environment: experiences using DL_POLY_3 within the eMinerals eScience project
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)
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Journal Article Mol Simul 32 (2006): 945-952. doi:10.1080/08927020600883293 GMOS_A_188255_O.PDF 2006