Objective 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. Fields of science engineering and technologyelectrical engineering, electronic engineering, information engineeringelectronic engineeringcomputer hardwaresupercomputersnatural sciencesmathematicsnatural sciencesbiological sciencesbiochemistrybiomoleculesproteinsenzymes Keywords Grid computing Molecular Dynamics Quantum Dynamics Programme(s) 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 Topic(s) MOBILITY-1.3 - Marie Curie Host Fellowships - Transfer of knowledge (TOK) Call for proposal FP6-2004-MOBILITY-3 See other projects for this call Funding Scheme TOK - Marie Curie actions-Transfer of Knowledge Coordinator FOUNDATION FOR RESEARCH AND TECHNOLOGY - HELLAS EU contribution No data Address VASILIKA VOUTON 1527 HERAKLION, CRETE Greece See on map Links Website Opens in new window Total cost No data Participants (2) Sort alphabetically Sort by EU Contribution Expand all Collapse all DIPARTMENTO DI CHIMICA, UNIVERSITA' DEGLI STUDI DI PERUGIA Italy EU contribution No data Address Via Elce di sotto 8 PERUGIA See on map Links Website Opens in new window Total cost No data DEPARTEMENT OF WISKUNDE EN INFORMATICA, UNIVERSITY OF ANWERP Belgium EU contribution No data Address Meddelheimlaan 1 ANTWERP See on map Links Website Opens in new window Total cost No data
