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eScience for molecular-scale simulations and the eMinerals project

by E K H Salje, E Artacho, K F Austen, R P Bruin, M Calleja, … H F Chappell, G T Chiang, M T Dove, I Frame, A L Goodwin, K Kleese Van Dam, A Marmier, Stephen C Parker, J M Pruneda, I T Todorov, K Trachenko, R P Tyer, A M Walker, T O H White show all authors
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hilosophical Transactions of the Royal Society - Series A: Mathematical, Physical and Engineering Sciences (2009)
Volume: 367, Issue: 1890, Publisher: ROYAL SOC, Pages: 967-985

Abstract

We review the work carried out within the eMinerals project to develop eScience solutions that facilitate a new generation of molecular-scale simulation work. Technological developments include integration of compute and data systems, developing of collaborative frameworks and new researcher-friendly tools for grid job submission, XML data representation, information delivery, metadata harvesting and metadata management. A number of diverse science applications will illustrate how these tools are being used for large parameter-sweep studies, an emerging type of study for which the integration of computing, data and collaboration is essential.

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