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Collaboratories provide an environment where researchers at distant locations work together at tackling important scientific and industrial problems. In this paper we outline the tools and principles used to form the eMinerals collaboratory, and discuss the experience, from within, of working towards establishing the eMinerals project team as a functioning virtual organisation. Much of the emphasis of this paper is on experience with the IT tools. We introduce a new application sharing tool.

This paper describes a prototype grid infrastructure, called the “eMinerals minigrid”, for molecular simulation scientists. which is based on an integration of shared compute and data resources. We describe the key components, namely the use of Condor pools, Linux/Unix clusters with PBS and IBM's LoadLeveller job handling tools, the use of Globus for security handling, the use of Condor-G tools for wrapping globus job submit commands, Condor's DAGman tool for handling workflow, the Storage Resource Broker for handling data, and the CCLRC dataportal and associated tools for both archiving data with metadata and making data available to other workers.

This article describes the techniques and mechanisms that have been used to tackle workflow problems encountered in the eMinerals project. We examine how established tools and technologies can be brought together to specify and deploy a computational process, consisting of a set of jobs and tasks, on our production level mini-grid infrastructure, with respect to a specific problem—the distribution of calculations required to determine, in a systematic way, the mechanisms by which pollutant molecules such as DDT, dioxins and biphenyls, become bound to soil minerals. We also briefly discuss the use of data standards such as the Chemical Mark-up Language (CML) and web-service based grid standards as a means to facilitate workflow specification.