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

ü Objectives ü Applications structure/description ü Requirements drawbacks ü Summary and potential drawback ü Objectives ü Applications structure/description ü Requirements drawbacks ü Summary and potential drawback

OBJECTIVES OBJECTIVES

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

APPLICATIONS STRUCTURE/DESCRIPTION APPLICATIONS STRUCTURE/DESCRIPTION

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

Computational Chemistry Ø Research topics Studied systems DNAs, RNAs, enzymes complexes of RNAs with Computational Chemistry Ø 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

Computational Chemistry Ø Research topics Studied systems conformational behavior of small molecules interaction of Computational Chemistry Ø 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

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

Technical and Materials Simulations Ø Research topics Studied systems deformation and dynamic processes termomechanics Technical and Materials Simulations Ø 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

Technical and Materials Simulations Ø Application programs Commercial software packages Fluent, LS-Dyna, Ansys, Star-CD, Technical and Materials Simulations Ø 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

REQUIREMENTS AND POTENTIAL DRAWBACKS REQUIREMENTS AND POTENTIAL DRAWBACKS

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

Requirements and Drawbacks Ø Contributions to EGEE project Running own in-house programs Testing of Requirements and Drawbacks Ø 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

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

SUMMARY SUMMARY

Summary Ø NA 3/NA 4 phases activities Active participation is already running Ø Tasks Summary Ø NA 3/NA 4 phases activities Active participation is already running Ø Tasks to Solve “GRIDification” of commercial applications Helpdesk structure, selection of request tracking systém Rules for dedicated webpages, tutorials and manuals [email protected] muni. cz