Grid Enabled Workflows: An Example From Computational Chemistry
Sean W. Fleming · 2009
The field of computational chemistry is ideally suited to the utilization of a grid enabled workflow. We discuss a case study where existing tools and services are employed to integrate the task of remote job execution with the desktop tasks of building, manipulating, and visualizing chemical structures. The discussion will focus on how the GDIS[1] program was enhanced with new features and capabilities for enabling the submission, monitoring, and retrieval of results from the ARCS[2] compute infrastructure. In particular, issues relating to the discovery of desired programs, efficient re-use of previously uploaded data sets, and the archiving of output results will be shown.