MoSGrid: Progress of Workflow driven Chemical Simulations
Georg Birkenheuer, Dirk Blunk, Sebastian Breuers, André Brinkmann, Gregor Fels, Sandra Gesing, Richard Grunzke, Sonja Herres‐Pawlis, Oliver Kohlbacher, Jens Krüger, Ulrich Lang, Lars Packschies, R. Müller-Pfefferkorn, Patrick Schäfer, Johannes Schuster, Thomas Steinke, Klaus‐Dieter Warzecha, Martin Wewior · 2011
Motivation: Web-based access to computational chemistry grid resources has proven to be a viable approach to simplify the use of simulation codes. The introduction of recipes allows to reuse already developed chemical workflows. By this means, workflows for recurring basic compute jobs can be provided for daily services. Nevertheless, the same platform has to be open for active workflow development by experienced users. This paper provides an overview of recent developments of the MoSGrid project on providing tools and instruments for building workflow recipes. Contact: [email protected]