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A meeting entitled 'Toward a common data and command representation for quantum chemistry' is to be held at the National e-Science Centre, Edinburgh, UK on the 5th and 6th April '04. Details can be found at the meeting URL

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. One of the principal aims of the meeting will be to assess the current 'state of play' with regard to the representation of quantum chemistry data. This would include looking at issues associated with the design of a representation, existing representations for data (such as the XML based CML), and available tools.

Participants include those that have worked on or are currently working on scientific data representation and those interested in the use of such a presentation. This includes members of some of the UK e-science projects, such as 'The Environment from the Molecular Level', representatives from the various UK CCP communities and other international scientific groups. The mornings of the 5th and 6th April will be dedicated to presentations, while the afternoons to more interactive activities. This includes parallel demonstrations/discussions of material from various groups on the 5th April and open discussions on the 6th April. This is to try and formulate something which is all inclusive and practically useful for quantum chemistry. Updated information, when it becomes available, including the agenda can be found at Registration is open and can be done through the NeSC site. Once you have registered, NeSC can arrange booking of your local accommodation for you. If you are interested in attending this meeting, I would encourage early registration as places are limited. The deadline for registration is the 26th March 04.

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Topic revision: r4 - 04 May 2004 - PhilipCouch
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