EGEE Computational Chemistry Workshop

3 Dec 2007, 10:00 → 4 Dec 2007, 16:00 Europe/Zurich

Laboratoire de l’Accélérateur Linéaire (LAL)

Mariusz Sterzel (Academic Computer Centre "Cyfronet")

The main aim of the workshop is to exchange knowledge between grid users and people working on application ports on the grid. This also will be a unique opportunity discuss the issues which currently exist and address them for the future EGEE-III work.

Monday 3 December

10:00 → 10:15 Welcome

10:15 → 12:00 Computational Chemistry on the Grid – current status and achievements

• Antonio Lagana – „The extension of GEM simulator“
• Osvaldo Gervasi – „The evolution of Compchem“
• Mariusz Sterzel – „Parallel execution of commercial software on EGEE Grid“

12:00 → 14:00 Lunch

14:00 → 15:30 Tools for grid using – quick start & advanced utilities I

Tools for grid using – quick start & advanced utilities I
• Hans Lischka – „About Implementing on the Grid Columbus“
• Fermin Huarte – „About Implementing on the Grid MCTDH Methods“
• Jan Kmunicek – „ Graphical User Interface for Charon Extension Layer System and
Application Dashboards"

15:30 → 16:00 Cofee break & poster session

16:00 → 18:00 Tools for grid using – quick start & advanced utilities II

• Alessandro Constantini – „Training new Users for Compchem“
• Olav Vathras – TBA (ECCE)
• Max Berger – TBA (Vien2k)
• Daniel Harezlak – TBA

Tuesday 4 December

09:00 → 10:30 Utilization of Grid infrastructure for scientific research conduction

• E.B. Bakalbassin – „A DFT Study on the Ketene Formation versus Phenyl Migration in
Phenyliodonium Ylides of Hydroxyquinones“
• Galia Madjarova, Alia Tadjer, Anela Ivanova – "Theoretical studies on nanoscale systems"

10:30 → 11:00 Coffee break & poster session

11:00 → 12:30 Development of Computational Chemistry Cluster – work planned for EGEE-III

• Mariusz Sterzel
• Osvaldo Gervasi
• Olav Vathras
• Jan Kmunicek
• Max Berger

12:30 → 14:00 Lunch

14:00 → 15:50 Community requirements for EGEE platform – panel discussion

15:50 → 16:00 Summary & closing