Login

EGEE'08 Istanbul

22โ€“26 Sept 2008
Harbiye Askeri Museum
Europe/Zurich timezone

Session

Computational Chemistry Community Meeting

22 Sept 2008, 17:30
Harbiye Askeri Museum

Harbiye Askeri Museum

Istanbul

Description

Current focus of computational chemistry far exceeded traditional interest of studying properties of small molecules. These days numerous applications of computational chemistry methods are applied to study properties of new materials and help in their design. These studies would not be possible without Grid computational platform. The availability of chemical software on the Grid made it very attractive for the community members. However, most of them is accustomed to GUIs and found the grid interface difficult to use. Therefore the aim of this session is to fill the gap between users needs concerning grid interface and current status of tools and services easing execution of numerical experiments and their planning.

Presentation materials

There are no materials yet.

  1. 273. Running ECCE on EGEE clusters
    22/09/2008, 17:30
    The Extensible Computational Chemistry Environment (ECCE) is a package of programs developed at the Pacific Northwest National Laboratory (PNNL). It consists of a graphical user interface for building molecular systems and submitting jobs to remote computational resources, as well as the storing and managing of the results in a database. In this presentation the main features of ECCE are...
    Go to contribution page
  2. 274. Extension of Charon GUI on top of gLite middleware
    22/09/2008, 17:50
    Charon Extension Layer (CEL) represents an intuitive command-line interface for administration of application programs and corresponding computational jobs within a generic grid environment. CEL covers all activities related to an individual computational job life period in the Grid. This contribution describes additional expansion of the original CEL framework idea towards its graphical...
    Go to contribution page
  3. 275. Executing complex computational workflows on EGEE Grid
    22/09/2008, 18:10
  4. 276. Grid Web portal for chemists -- status of development
    22/09/2008, 18:30
    New Grid users often face difficulties when using command line interface. This makes their adoption in the Grid environment much harder. To avoid user's disappointment new, web based, interface is proposed. In contrast to existing web based tools portal will not only easy job management but in first place will serve as a work environment for chemists. The talk will present current status of...
    Go to contribution page
Building timetable...