Molecular Simulation Grid
The chemical industry is one of the most research intensive branches of the German economy. 90% of the companies are small or medium-sized companies. Especially these companies are research-oriented compared to their industry sector. High innovation dynamics result in a close cooperation between industry and academic institutes. MoSGrid (Molecular Simulation Grid) shall generate competition advantages for this industry and science sector through Grid use.
MoSGrid focuses on the configuration and provision of Grid services for molecular simulations. MoSGrid shall enable extensive use of D-Grid-Infrastructure for high-performance computing in the field of molecular simulation including annotation of the results with metadata and their provision for data mining and knowledge generation. MoSGrid aims to support the users in all fields of simulation calculations. Via a portlet, the user can access data repositories where information on molecular properties as well as on "recipes" - standard methods for the provided applications – are stored. By means of these recipes simulation jobs can be automatically generated and submitted into the Grid (Preprocessing and Job Submission). Moreover, the users are supported at the analysis of their calculation results. This facilitates the postprocessing of the data for subsequent calculations and analyses. Through the cross-referencing of different result data sets new insights can be achieved. The data repository additionally allows external referencing of simulation results.