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Paper ID: 1426

Towards a Common Data and Command Representation for Quantum Chemistry
R J,Allan P A,Couch P J,Knowles P,Sherwood

Appeared in: Proceedings of the UK e-Science All Hands Conference 2004 website: http://www.allhands.org.uk/2004/
Page Numbers:1096 - 1100
Publisher: Engineering and Physical Sciences Research Council
Year: 2004
ISBN/ISSN: 1-904425-21-6
Contributing Organisation(s):
Field of Science: e-Science

URL: http://www.allhands.org.uk/2004/proceedings/papers/254.pdf

Abstract: Computational chemistry increasingly requires the use of a variety of applications in close cooperation to solve complex problems, and the realisation of Grid technologies has provided a strong technological framework for such integration. However, communication between applications is still hindered by a lack of data format standards and agreed semantics. Consideration of a common data and command representation would alleviate some of this difficulty. In addition, the storage of data in a 'universal' format with suitable meta-data would simplify its analysis, interpretation and appropriate re-use. Another aim is to be able to log metadata conforming to a known data model such that scientific procedures can be more reliably repeatable. Simple conversion between existing application data formats is error prone and not scalable, and a solution is to find a common 'middle ground' for the data representation. The eCCP1 project has been established to formulate the requirements for enabling effective use of Grid resources by the quantum chemistry community. More specifically, the project investigates Grid middleware, compute resources, client tools and tracks and develops standards in data and command representation.

Keywords: e-Science, AHM 2004



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