Speaker
Description
URL for further information:
http://compchem.unipg.it; http://egee.cesnet.cz/en/voce; http://egee.grid.cyfronet.pl/gaussian
If demonstration is requested please explain what visual or interactive aspects of the contribution necessitate a demonstration rather than a presentation or poster?
The demonstration will show the important aspects of chemical computations on the grid along with scientific results obtained on the it. We will also focus on new futures, which will be available for chemist in a near future. To demonstrate this a network connection to present preliminary achievements will be necessarily. Finally we'll present guidance for user to help them better plan the computations to maximize benefits form grid usage.
Provide a set of generic keywords that define your contribution (e.g. Data Management, Workflows, High Energy Physics)
computational chemistry, license issues, commercial software, software porting
3. Impact
The availability of variety of above mentioned software packages on the grid resulted in their application to many areas of computational chemistry including chemical reactions studies like N+N_2 or Cl+CH_4 with help of very accurate ab initio and quantum dynamics methods, modelling of catalytic centres and possible reaction paths to understand the way active centre interacts with substrates and products, analysis of ions flowing through a carbon nanotube to later apply similar models for ions transfer through molecular membranes or attempts of charge transfer modelling between carotenoids and chlorophyll during photosynthesis process. The EGEE grid utilization by these applications place computational chemistry on third position just after HEP and Biomed. Also, it is worth noting that other communities like solid state physics, pharmacy or climate are interested in usage of chemical packages.
4. Conclusions / Future plans
The chemical software ports, easy job handling systems and use of workflows to manage complex data resulted in numerous applications ported to the grid infrastructure. We have also enabled chemical software for other communities and we are working now to make software ported by these communities available for chemists. Our future work will include further development of grid license models and web portal with software plug-ins to enable the grid platform for non-expert users.
1. Short overview
The current focus of computational chemistry far exceeds the traditional interest of studying properties of small molecules. Fast development of new materials like polymers or drugs not only requires numerous applications of computational chemistry methods to study their properties but also helps to design new materials with desired properties. Such simulations demand however, huge computational resources. Thus a grid platform can be seen as one of the answers to these demands.
