Workflow Interoperability in a Grid Portal for Molecular Simulations
Sandra Gesing, István Márton, Georg Birkenheuer, Bernd Schuller, Richard Grunzke, Jens Krüger, Sebastian Breuers, Dirk Blunk, Gregor Fels, Lars Packschies, André Brinkmann, Oliver Kohlbacher, Miklós Kozlovszky · SZTAKI Publication Repository (Hungarian Academy of Sciences) · 2010
Molecular simulations play in important role in diverse research areas like chemistry, biology and physics. The emerging MoSGrid (Molecular Simulation Grid) portal intends to offer various molecular simulation tools in WS-PGRADE, a workflow-enabled Grid portal. Hence, the portal will support also workflows including these tools. UNICORE is a Grid middleware with the additional feature of an included workflow engine. In this work we present a tool to invoke tasks of WS-PGRADE workflows in UNICORE and vice versa, to integrate existing UNICORE workflows in WS-PGRADE work-flows. Researchers are enabled to create and use both kind of Grid workflows without becoming acquainted to the Grid infrastructure or the workflow language.