IUCr 1999 Triennial Report - Commission on Crystallographic Computing

In the triennium the Commission has been engaged in the following activities, presented in chronological order.

1. At the Seattle Congress the Commission sponsored an Open Session entitled 'General Advances and Application of Crystallographic Computing'. The session was organised by G.J. Kruger and P.E. Bourne and chaired by D. Viterbo.

2. The seventh IUCr-sponsored computing school took place in 1996 following the Seattle Congress. The school was organised by Commission members P.E. Bourne and K. Watenpaugh and took place in Bellingham, USA. The School attracted 106 attendees from 16 countries. Of these, 38 were either speakers or tutors. The School covered the latest developments in macromolecular crystallographic computing for all aspects of the experiment and subsequent structure analysis.

3. School Proceedings, provided to attendees in draft form and after the school revised by the speakers, were made available on the Commission's web site in March 1997. For the period March 1997 through the end of that year there were 27,090 hits on the web page. Recently, there were still several down-loads per day of individual papers.

4. The 1996 School Proceedings are in the final stages of being published. It has taken hundreds of hours of additional author volunteer effort and support from the San Diego Supercomputer Center (SDSC) to get them into a format acceptable to Oxford University Press. The cost of the Proceedings is being off-set by unspent funds raised for running the School.

5. An Open Session of the Commission has been organised for the Glasgow Congress, entitled 'Improved Accuracy through Software'. Invited speakers are J. Albertsson, H. Berman, C.M. Gramaccioli, B. McMahon and P.S. White. The session was organised by all members of the Commission and will be chaired by P.E. Bourne.

6. The 1999 Computing School 'Frontiers in Computational Crystallography' will be held in Hixton, near Cambridge, UK, following the Glasgow Congress. G. Bricogne and D. Watkin are organising the School.

Enhancements to the Commission's web site to include reports, Proceedings of the 1996 School and forthcoming events have been made throughout this period. Little progress has been made on the charge of providing high quality standard data sets that would be used by software developers to validate their work. Available information was to include experimental data derived from powders and single crystals of inorganic and organic compounds, including proteins at various resolutions. Results derived from using these data by different software programs would also be available. Users would be able to obtain all data and results from the Commission's web site and from CD ROM. It is hoped that the incoming Commission will take up this charge.

P.E. Bourne, Chair

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Updated 6th June 1999