Grid computing and molecular simulations: the vision of the eMinerals Project

Dove, M. T. and de Leeuw, N. H. (2005) Grid computing and molecular simulations: the vision of the eMinerals Project. Molecular Simulation, 31 (5). pp. 297-301. DOI 10.1080/08927020500065801

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This paper discusses a number of aspects of using grid computing methods in support of molecular simulations, with examples drawn from the eMinerals project. A number of components for a useful grid infrastructure are discussed, including the integration of compute and data grids, automatic metadata capture from simulation studies, interoperability of data between simulation codes, management of data and data accessibility, management of jobs and workflow, and tools to support collaboration. Use of a grid infrastructure also brings certain challenges, which are discussed. These include making use of boundless computing resources, the necessary changes, and the need to be able to manage experimentation.

Item Type: Article
Uncontrolled Keywords: 2005 AREP 2005 P IA48
Subjects: 99 - Other
Divisions: 99 - Other
Journal or Publication Title: Molecular Simulation
Volume: 31
Page Range: pp. 297-301
Identification Number: 10.1080/08927020500065801
Depositing User: Sarah Humbert
Date Deposited: 31 May 2011 10:41
Last Modified: 23 Jul 2013 09:58

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