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    4th EGEE User Forum/OGF 25 and OGF Europe's 2nd International Event

    2โ€“6 Mar 2009
    Le Ciminiere, Catania, Sicily, Italy
    Europe/Rome timezone

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    Session

    Computational Chemistry

    4 Mar 2009, 11:00
    Le Ciminiere, Catania, Sicily, Italy

    Le Ciminiere, Catania, Sicily, Italy

    Viale Africa 95100 Catania

    Description

    The increasing number of chemical computations applied to study properties of molecules, sets computational chemistry as a third EGEE Grid consumer, just after High Energy Physics and Life Science. Our applications cover a wide area ranging from quantum dynamics computations for small molecular systems through ab initio simulations up to molecular dynamics studies of huge molecular systems of biological and industrial importance.

    The EGEE User Forum is a unique event as grid users and developers can meet together. The dedicated oral talks along with accompanying posters detail not only development and adoption of high levels tools and services easing execution of numerical experiments in chemistry and their planning, but also scientific results obtained with help of grid computing. Therefore the User Forum is a perfect opportunity to get an overview about current research activities among chemical community on EGEE Grid.

    Presentation materials

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    1. 52. COMPCHEM VO: molecular calculations on the EGEE grid platform
      Dr Alessandro Costantini (COMPCHEM-University of Perugia)
      04/03/2009, 11:00
      Scientific results obtained using grid technology
      Oral
      The work carried out to implement complex computational chemistry suites of codes on the production EGEE Grid infrastructure available to the COMPCHEM VO is here presented and supported by some examples.
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    2. 156. Grid Web Portal for Chemists
      Dr Mariusz Sterzel (ACC Cyfronet AGH)
      04/03/2009, 11:25
      End-user environments and portal technologies
      Oral
      New Grid users often face difficulties when using command line interfaces. This makes their adoption in the Grid environment much harder. To avoid usersโ€™ disappointment, anew web-based interface is proposed. In contrast to the existing web based tools the proposed portal will not only facilitate job management but primarily will serve as a work environment for chemists. Here, we present its...
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    3. 133. Computational Chemistry with ECCE on EGEE grids
      Olav Vahtras (Unknown-Unknown-Unknown)
      04/03/2009, 11:50
      End-user environments and portal technologies
      Oral
      ECCE is a graphical environment developed at the Pacific Northwest National Laboratory (PNNL) for defining molecular systems, submitting calculations to remote computers and storing results in a database for viewing and analysis. The purpose of this project is to extend this functionality of ECCE to European grids.
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