Commission on Crystallographic Computing

Triennial Report 1992-1995

In the present triennium the Commission has been engaged in the following activities:

  1. Organization of an Open Commission Meeting at the XVIth IUCr Congress in Beijing with 7 communications on different modern aspects of crystallographic computing.
  2. From August 1993 refereeing of the section "Computer Program Abstracts" in J. Appl. Cryst. has been carried out by D. Watkin and M. Ramanadham.
  3. The seed spread by H. Flack of a Crystallography WWW page is grown in to a very useful tree with many branches, accessed by thousands of people. Recently P. Bourne has set up a Computing Commission (IUrCC) home page and a software repository .
  4. The plans for the organization of a small regional school, more oriented towards computational aspects, after the little response to D. Watkin's explorations, were deferred.
  5. The Asian Crystallographic Computing School was held in Bangkok from 25 to 28 November 1995. The School was organized jointly with the Teaching Commissions as a satellite of AsCA'95. The School program included lectures in the mornings, a short lecture and practical sessions in the afternoons. The morning lectures covered all basic aspects of crystallographic computing, with also some introductions to more advanced topics. In the afternoon after a short introduction to some computational aspects, 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. The lecturers who contributed to the School were: P. Coppens, G.R. Desiraju, Fan Hai-fu, C.M. Gramaccioli, S. Hall, C. Kennard, P. Phavanantha, M. Ramanadham, W.T. Robinson, J. Simpson, B. Skelton, H. Toraya, D. Viterbo and T. Yamane. The local organizational aspects were coordinated by P. Phavanantha, A. Ungkitchanukit and C. Poorakkiat. The number of participants was 42 from 7 different Asian countries. The setting up of the School encountered many difficulties and problems and its realization took a lot of effort and determination from the chairmen and some members of the two IUcr Commissions, the AsCA president W. Robinson, with the invaluable help of Dr. J. Simpson, and of the local organizers. Before embarking in an other initiative of this type, in a large and unhomogeneous region, it is advisable to make sure that there is a strong and general will of realizing it and that the more developed countries are willing to support the meeting financially and scientifically. The only alternative would be to garantee an almost total support from IUCr.
  6. The Macromolecular Crystallography Computing School, a satellite meeting of the XVII IUCr Congress, will take place on August 17-23 1996, at the Western Washington University, with P. Bourne and K. Watenpaugh acting as local organizing persons. The School will concentrate on the most recent aspects of macromolecular crystallographic computing, both theoretical and practical. Besides lectures, there will be extensive hands-on sessions in using the latest methods dealing with data collection, phasing, model building, refinement, and visualization. Attention will also be given to analyzing and using the growing body of macromolecular structure data, to new data formats, and to new universally applied computing methods. Proceedings of the meeting will be available in traditional printed form and via the Web.
  7. The commission is also contributing to the organization of the XVII IUCr Congress in Seattle. P. Bourne and G. Kruger, as members of the International Program Committee, have contributed to the setting up of the microsymposia on "Computing". In particular the organization and program the microsymposium "Computing II" on "General Advances & Applications" as an Open Commission Meeting is being undertaken.
Davide Viterbo
Dip. Chimica Inorganica, Chimica Fisica e Chimica dei Materiali
Via P. Giuria, 7
I-10125 Torino
Voice: +39-11-6707515
FAX: +39-11-6707855

These pages are maintained by the Commission Last updated: 15 Oct 2021