eScience for molecular-scale simulations and the eMinerals project
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, S C Parker, J M Pruneda, I T Todorov, K Trachenko, R P Tyer, A M Walker and T O H White
Phil Trans R Soc A 367, 967–985 (2009)
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.