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 https://doi.org/10.1080/08927020500065801
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Abstract
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 |
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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: | https://doi.org/10.1080/08927020500065801 |
Depositing User: | Sarah Humbert |
Date Deposited: | 31 May 2011 10:41 |
Last Modified: | 23 Jul 2013 09:58 |
URI: | http://eprints.esc.cam.ac.uk/id/eprint/1628 |
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