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http://www.nesc.ac.uk/esi/events/394/
Toward a common data and command representation for quantum chemistry
05 April, 04 10:00 - 06 April, 04 16:00 e-Science Institute, 15, South College Street, Edinburgh Organiser: Dr Philip Couch
The realisation of Grid technologies has provided a strong technological framework for the interoperability of computer codes. This has significant benefits for many scientific communities, including those of quantum chemistry. However, communication between such codes is hindered by the use of their many different file formats. Consideration of a common data and command representation would alleviate 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. This meeting aims to address issues associated with the implementation of such a representation, including: design implications, software tools and existing efforts such as the XML-based Chemical Markup Language.
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The meeting involves presentations, demonstrations and discussions and some participants will be providing code. The provisional list of presenters includes:
Prof. Kim Baldridge, Institute of Organic Chemistry, University of Zurich
Prof. Peter Murray-Rust, Unilever Center for Molecular Informatics, Cambridge University
Dr. Theresa Windus, Pacific Northwest National Laboratory, Washington
Dr. Elda Rossi, CINECA, Bologna, Italy
Dr. Martin Westhead
Dr. Jon Wakelin, Department of Earth Sciences, Cambridge University
Dr. Philip Couch, Daresbury Laboratory, CLRC
Lisa Blanshard, Daresbury Laboratory, CLRC
Prof. Alberto Garcia, Departamento de Fisica de la Materia Condensada, Universidad del Pais Vasco
Peter Murray-Rust Unilever Centre for Molecular Informatics Chemistry Department, Cambridge University Lensfield Road, CAMBRIDGE, CB2 1EW, UK Tel: +44-1223-763069
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