Speaker
Description
Keywords
computational chemistry, web portal, Gaussian
Detailed analysis
Existing web portals focus mainly on tasks, which simplify job management on the Grid. Although this is very important, this part of portal functionality is not sufficient for scientists accustomed to GUI environments supporting their research conduction. Our solution, in contrast to other existing web portals, is “user centric” instead of “grid centric”. Therefore, our aim was to provide tools facilitating research conduction and “hide” the existing grid infrastructure from the user as much as possible. The tools based on ViroLab Project technology together with Google Web Toolkit allow for easy planning, development and execution of computational experiments without being distracted by the grid technology. Currently users can execute and modify the existing experiments or create new ones with the help of the Gaussian package. Other packages will be incorporated in the near future.
Impact
Development of a grid web portal for chemists is a next step towards better community satisfaction. As it focuses on computational experiments in chemistry rather then job management only, we expect high interest in it, coming mainly from new users adopting the EGEE Grid. The availability of the portal will not only avoid new users’ disappointment but, more importantly, will drastically shorten the time needed for their adoption to the grid. Although the current version is limited to the Gaussian package only, most of the important chemistry tasks like chemical reaction paths, potential energy surfaces or even ab initio molecular dynamics can be easily performed on the EGEE infrastructure.
URL for further information
http://chempo.grid.cyfronet.pl
Conclusions and Future Work
The Grid Web portal for Chemists has been developed to fulfill community needs especially coming from users newly adapting to the Grid. Although the number of software packages supported by the portal is very limited the collection of computational methods provided by Gaussian suite allows studies of a variety of molecular properties. Nevertheless, our future work will focus on the adoption of other computational chemistry packages to extend the available portfolio.