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IUCr 1995 Report - Commission on Crystallographic Computing

The main activities of the Commission during 1995 were:

1. Refereeing of the section Computer Program Abstracts in J. Appl. Cryst., carried out by D. Watkin and M. Ramanadham.

2. The seed spread by H. D. Flack (past Chairman and consultant to the Commission) of a crystallography WWW page has grown into a very useful tree with many branches, accessed by thousands of people. Recently, P. Bourne has also set up a Commission on Crystallographic Computing (IUCrCC) home page with the address http://rosebud.sdsc.edu/projects/pb/IUCr/IUCrCC.html. He has also set up a software repository at the address http://www.sdsc.edu/projects/pb/IUCr/softrep/help.html accessible from the IUCrCC.

3. Plans for the organization of a small regional school, more oriented towards computational aspects, after the poor response to D. Watkin's explorations, were deferred and it was decided to leave the matter until the next triennium.

4. The major activity of the Commission was the organization of the Asian Crystallographic Computing School in Bangkok, Thailand, 27-30 November 1995. The School was organized jointly by the IUCr Computing and Teaching Commissions as a satellite of AsCA'95 (2nd Conference of the Asian Crystallographic Association). The Local Organizing Committee was chaired by Professor P. Phavanantha. The School program included 3.5 hour lectures in the mornings, and a 45 minute lecture and 2 hour practical session in the afternoons. The morning lectures covered all basic aspects of crystallographic computing (data treatment, Patterson and Fourier, direct methods, refinement and interpretation of results) with some introductions to more advanced topics, such as extensions to macromolecular crystallography, treatment of powder data, analysis of thermal motion and charge-density studies. The afternoon lectures were mostly dedicated to computational aspects and the practical sessions were mainly hands-on usage of a rather wide variety of crystallographic software running on PC's. Handouts with lecture notes were distributed to the participants and discussions and questions were encouraged. The lecturers who contributed to the School were: P. Coppens, G. R. Desiraju, Fan Hai-fu, C. M. Gramaccioli, S. R. Hall, C. Kennard, P. Phavanantha, M. Ramanadham, W. T. Robinson, J. Simpson, B. Skelton, H. Toraya, D. Viterbo and T. Yamane. The organizational aspects were coordinated by A. Ungkitchanukit and C. Poorakkiat. The number of participants was 42 from 7 different Asian countries. Their qualifications ranged from postgraduate students to Assistant Professor, but most participants were at the postdoctorate level. An anonymous questionnaire was distributed. Most people found the School useful and the practical sessions were greatly appreciated. The main problem was the very different crystallographic backgrounds of the participants. Despite the many difficulties encountered in its organization, in the end the School turned out to be quite successful.

5. The setting up of the Summer School on Crystallographic Computing, as a Satellite Meeting of the Seattle Congress, is now at its final stage, with P. Bourne and K. Watenpaugh acting as local organizing persons. It will take place 17-23 August 1996 at the Western Washington University in Bellingham, approximately 150 kilometres north of Seattle. The School will concentrate on the most recent aspects of macromolecular crystallography computing, both theoretical and practical. Besides lectures, there will be extensive hands-on sessions in using the latest methods dealing with data collection (from both laboratory instrumentation and the new synchrotron beamlines), phasing, including integrated approaches, model building, refinement, and visualization. In addition, attention will be given to: analyzing and using the fast growing body of macromolecular structure data; new data formats; and new computing methods that can be applied universally. Proceedings of the meeting will be available in traditional printed form and via the World-Wide Web (http://www.sdsc.edu/Events/IUCr/IUCr.html).

6. The Commission is also contributing to the organization of the Seattle Congress. P. Bourne and G. Kruger have been nominated members of the International Programme Committee and are involved in the setting up of the Microsymposia on Computing. In particular, the Microsymposium Computing II on General Advances & Applications will take place on Saturday 10 August 1996 as an Open Commission Meeting (Chair: D. Viterbo; Co-Chair: S. R. Hall). The Commissions' consultant H. D. Flack is organizing both the Microsymposium Computing I - The Internet and two half-day workshops Surfing the Crystallographic Net.

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