[Molecularmechanics] NeSC meeting - Toward a common data and command representation for quantum chemistry

[Peter Murray-Rust]

You may have seen the meeting at NeSC next month on communal tools for 
quantum chemistry - Alberto and I are on the list of speakers. I think this 
will be a good showcase for Open efforts like FSATOM.
I think the meeting will be quite popular.

Philip, Jon Wakelin and I have recently discussed what could be possible to 
support XML and FORTRAN and I think this will be one of the topics of the 
meeting. Jon is looking at how to build on Alberto's work and we are 
optimistic about the technical aspects - the meeting will be an excellent 
opportunity to talk in detail.

Best

P.

  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.

===========================

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