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

Dove, M. T. and Sullivan, L. A. and Walker, A. M. and Bruin, R. P. and White, T. O. H. and Trachenko, K. and Murray-Rust, P. and Todorov, I. T. and Tyer, R. P. and Couch, P. A. and Kleese van Dam, K. and Smith, W. (2006) Molecular dynamics in a grid computing environment: experiences using DL_POLY_3 within the eMinerals escience project. Molecular Simulation, 32 (12-13). pp. 945-952. DOI https://doi.org/10.1080/08927020600883293

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Abstract

We use the example of a study of the compressibility anomaly in amorphous 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 highlights the advantages of the use of grid computing for studying subtle effects.

Item Type:	Article
Additional Information:	Part III?
Uncontrolled Keywords:	2007 AREP IA52 IA53 2006 P kot;
Divisions:	03 - Mineral Sciences
Journal or Publication Title:	Molecular Simulation
Volume:	32
Page Range:	pp. 945-952
Identification Number:	https://doi.org/10.1080/08927020600883293
Depositing User:	Sarah Humbert
Date Deposited:	16 Feb 2009 13:02
Last Modified:	23 Jul 2013 10:06
URI:	http://eprints.esc.cam.ac.uk/id/eprint/250

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