Abstract:InSilicoLab is an application portal designed to support in silico experiments by easily running computational chemistry software on grids. Unlike manual job submission or grid portals, InSilicoLab enables you to run computations on grids without technical knowledge of how to operate it. Instead, you can focus on working with your data and planning the next steps of your experiment.
At present, three applications are available through the portal: Gaussian, GAMESS, and TURBOMOLE. For them, InSilicoLab offers application-specific forms, from which the grid-job description is automatically generated with automatic parallelization where necessary. The computation results can be seen and stored in form of reports, and annotated with metadata to facilitate their management and reuse.
The development InSilicoLab is on-going, so we are open to any suggestions of improvements or proposals of collaboration for integration of new applications from your domain.