Grid computational chemistry

Projektinformationen

GRID-COMPCHEM

ID Finanzhilfevereinbarung: 29583

Projekt abgeschlossen

Startdatum 1 Juni 2006

Enddatum 31 Mai 2010

Finanziert unter

• Human resources and Mobility in the specific programme for research, technological development and demonstration "Structuring the European Research Area" under the Sixth Framework Programme 2002-2006

Gesamtkosten € 0,00

EU-Beitrag € 720 842,00

Koordiniert durch

FOUNDATION FOR RESEARCH AND TECHNOLOGY - HELLAS
Greece

Ziel

The challenges in modern Computational Chemistry covering phenomena of long time scales, from femtoseconds to seconds, and large spatial scales, from small molecules to biopolymers, could be tackled by the emerging Grid computational technology. This allows one to employ hundreds of computers as a seamless, integrated, computational and collaborative environment embracing different categories of distributed systems.

The computational chemistry group at the University of Perugia has already taken this direction and created the Italian Chemistry Grid, CHEMGRID. They will be the main partners in transferring their knowledge to Theoretical and Computational Chemistry in Crete to build an intragrid in Crete, and together with the University of Antwerp will apply new algorithms suitable for Grid computing in the field of Quantum and Classical Molecular Dynamics. Subsequently, we shall be able to join and utilize larger Grids (as the European Grid) having at hand both codes and expertise.

This ToK is a four-year project and it will be realized in five Phases. In Phase 1 we create a local Grid in Crete in order to acquire the necessary knowledge in installing and operating a Grid middleware such as GLOBUS. In Phase 2 we shall develop a computer code to study the quantum dynamics of polyatomic molecules. Phase 3 involves the construction of a computer code for classical molecular dynamics suitable to search for specific orbits (rare events) in large molecular systems. Phase 4 is devoted to applications. In the final phase, Phase 5, we will report the results.

Three experienced researchers will be employed: one expert in high performance computing, one expert in classical and one in quantum dynamics. With the completion of the project all participating groups will become more competitive at the international level, by acquiring the ability to reap the much needed power provided by computational facilities of unthinkable magnitude a few years ago.

Wissenschaftliches Gebiet

• engineering and technology › electrical engineering, electronic engineering, information engineering › electronic engineering › computer hardware › supercomputers
• natural sciences › mathematics
• natural sciences › biological sciences › biochemistry › biomolecules › proteins › enzymes

Schlüsselbegriffe

• Grid computing
• Molecular Dynamics
• Quantum Dynamics

Programm/Programme

• FP6-MOBILITY - Human resources and Mobility in the specific programme for research, technological development and demonstration "Structuring the European Research Area" under the Sixth Framework Programme 2002-2006

Thema/Themen

• MOBILITY-1.3 - Marie Curie Host Fellowships - Transfer of knowledge (TOK)

Aufforderung zur Vorschlagseinreichung

FP6-2004-MOBILITY-3
Andere Projekte für diesen Aufruf anzeigen

Finanzierungsplan

TOK - Marie Curie actions-Transfer of Knowledge

Koordinator

FOUNDATION FOR RESEARCH AND TECHNOLOGY - HELLAS

• EU-Beitrag: Keine Daten
• Adresse: VASILIKA VOUTON ; 1527 HERAKLION, CRETE ; Griechenland
• Gesamtkosten: Keine Daten

Beteiligte (2)

DIPARTMENTO DI CHIMICA, UNIVERSITA' DEGLI STUDI DI PERUGIA

Italien

• EU-Beitrag: Keine Daten
• Adresse: Via Elce di sotto 8 ; PERUGIA
• Gesamtkosten: Keine Daten

DEPARTEMENT OF WISKUNDE EN INFORMATICA, UNIVERSITY OF ANWERP

Belgien

• EU-Beitrag: Keine Daten
• Adresse: Meddelheimlaan 1 ; ANTWERP
• Gesamtkosten: Keine Daten