1. POTENTIAL EGEE APPLICATIONS IN THE CZECH REPUBLIC INITIAL IDEAS
Jan Kmuníček
Institute of Computer Science & CESNET

2. Requirements and potential drawbacks
Applications structure/description
Objectives
Summary
Objectives
Applications structure/description
Requirements and potential drawbacks
Summary
Summary

3. OBJECTIVES

4. Objectives What research areas are active in the Czech
Republic and ready to employ EGEE resources?
What are the potential risks that we should
not overlook and how to avoid them?
How do we plan to contribute for EGEE project?

5. APPLICATIONS STRUCTURE/DESCRIPTION

6. Applications Structure
High Energy Physics
Computational Chemistry / Molecular Modelling
Technical and Materials Simulations

7. Computational Chemistry
Research topics
Studied systems
DNAs, RNAs, enzymes
complexes of RNAs with proteins
Methodology
molecular mechanics (MM), quantum mechanics (QM)
combined approach (QM/MM)
EGEE potential
speedup of calculations by parallel execution
enabling analyze more biologically significant systems

8. Computational Chemistry
Research topics
Studied systems
conformational behavior of small molecules
interaction of these molecules with proteins
Methodology
MM, QM using systematic conformational search
EGEE potential
shorten time-consuming calculation

9. Computational Chemistry
Application programs
Commercial software packages
Gaussian, Gamess, Molpro, Amber
Freely available packages (academic researchers)
CPMD, Charmm, Gromacs, NWChem
In-house written codes
Cicada

10. Technical and Materials Simulations
Research topics
Studied systems
deformation and dynamic processes termomechanics
modeling of biomechanical systems
Methodologies
computational fluid dynamics (CFD), computational
solid mechanics (CSM), finite element analysis (FEA)
EGEE potential
shorten time-consuming calculation

11. Technical and Materials Simulations
Application programs
Commercial software packages
Fluent, LS-Dyna, Ansys, Star-CD, Abaqus
PAM-Crash/PAM-Shock, MSC packages
In-house written codes
parallelization of molecular dynamics codes
for computational mechanics

12. REQUIREMENTS AND POTENTIAL DRAWBACKS

13. Requirements and Drawbacks
Current situation
Small application groups running commercial code
No large development teams, some in-house development
Motivation for joining EGEE
Partnering with other groups through EGEE
Sharing costs of moving applications to EGEE
Critical task
Find suitable research partners within European area

14. Requirements and Drawbacks
Contributions to EGEE project
Running own in-house programs
Testing of other developed codes
Support of other users using the same software equipment
LOCAL training
LOCALLY presented successful show cases

15. Requirements and Drawbacks
Requirements versus drawbacks
All EGEE activities aimed to address global research
comumunity in the Czech Republic have to preferably
take place LOCALLY
Added value
Integration of fragmented research groups across Europe

16. SUMMARY

17. Summary NA3/NA4 phases activities
Active participation is already running
Tasks to Solve
“GRIDification” of commercial applications
Helpdesk structure, selection of request tracking systém
Rules for dedicated webpages, tutorials and manuals