RESUMEN
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.
Asunto(s)
Clima , Internet , Minerales/química , Modelos Químicos , Modelos Moleculares , Ciencia/métodos , Programas Informáticos , Simulación por ComputadorRESUMEN
We describe RMCS as one of the first tools for grid computing that integrates data and metadata management into a single job submission system. The system is easy to use, with client tools that are easy to install. Although the RMCS system was developed as a prototype, it is now in production use and a number of scientific studies have been completed using it.