eScience for molecular-scale simulations and the eMinerals project

Salje, E. K. H. and Artacho, E. and Austen, K. F. and Bruin, R. P. and Calleja, M. and Chappell, H. F. and Chiang, G. T. and Dove, M. T. and Frame, I. and Goodwin, A. L. and Kleese van Dam, K. and Marmier, A. and Parker, S. C. and Pruneda, J. M. and Todorov, I. T. and Trachenko, K. and Tyer, R. P. and Walker, A. M. and White, T. O. H. (2009) eScience for molecular-scale simulations and the eMinerals project. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 367 (1890). pp. 967-985. DOI 10.1098/rsta.2008.0195

[img] PDF
Salje_Artacho_Austen_et_al_Phil_Trans_R_Soc_367_2009.pdf
Restricted to Registered users only

Download (761kB)
Official URL: http://dx.doi.org/10.1098/rsta.2008.0195

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.

Item Type: Article
Uncontrolled Keywords: 08AREP; IA57; 2009 P;
Subjects: 03 - Mineral Sciences
Divisions: 03 - Mineral Sciences
Journal or Publication Title: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
Volume: 367
Page Range: pp. 967-985
Identification Number: 10.1098/rsta.2008.0195
Depositing User: Sarah Humbert
Date Deposited: 16 Feb 2009 13:03
Last Modified: 23 Jul 2013 10:08
URI: http://eprints.esc.cam.ac.uk/id/eprint/648

Actions (login required)

View Item View Item

About cookies