Commission on Crystallographic Computing

Computing Commission Report 2001

During 2000 the Computing Commission has been almost solely involved in affairs in Europe. We have received no leads to enable us to get us involved in the USA, Asia or Australasia.

ECA Computing SIG

The principal event for us in 2000 was the inaugural session of the European Crystallographic Association Computing Special Interest Group. This was convened under the interim chairmanship of Davide Viterbo at the ECM in Nancy. A significant number of crystallographers turned up for the session, covering all domains of current crystallography. Ton Spek (Utrecht) was nominated as first full Chairman, Alexander Urzhumtsev as Secretary and Lachlan Cranswick as Vice-Chairman. I am involved as the IUCr Computing Commission Representative.

The compilation of the program at Nancy for sessions involving computing one again revealed the problems of the relationship between macromolecular and other crystallographers. Two sessions were organised with the intention that each should contain contributions from all crystallographic domains. This was not entirely successful, with a fair amount of disturbance in the lecture rooms as the topics moved from one domain to another.

Ton Spek has negotiated a different format for the ECA in Crakow, in the hope that he can create more continuity within each session. The cost of separating macro-molecular crystallographers from the rest is that opportunities for cross-fertilisation of ideas are lost, but this did not seem to occur even in mixed sessions.

Congress 2002

We are keen to get a School organised as a satellite for Jerusalem, but are having problems contacting anyone locally who is able to look after the local arrangements. The outline format we would like to try will aim to be attractive across the whole range of the interface between computing and crystallography. The pattern proposed would be along the lines of a mini-congress, with both joint and parallel sessions. I have no doubt that a Program Committee can be formed to generate an exciting and profitable scientific program.

The thing that worries me most is the practical logistics. The cost of schools, conferences and meetings of all kinds continue to escalate at a rate which makes it increasingly difficult for young students to attend. The IUCr Congress in Glasgow, though well attended, was expensive, as was the Computing School at Cambridge. I was not able to send any of my students to the school. The ACA meeting in LA this summer will be beyond the reach of any of my students. If a school in Israel is to be widely accessible, costs need to be a major concern - to my mind they are much more important than prestigious settings or fancy facilities. The Computing Commission does not have suitable contacts in Israel, and would welcome any introductions Council could make.


Lachlan Cranswick has been employed as PDRA to the British Engineering and Physical Science Research Council CCP14 since Tony Holland left. Lachlan has made himself internationally known by his dynamic enthusiasm, and his stated aim to get small molecule crystallographers to crawl out of their holes and take advantage of the diversity of software that can be applied to many problems. He is also secretary to the IUCR Computing Commission, and has been tireless in trying to get things done. He is a great asset to the small molecule (powder and single crystal) Community. This year his EPSRC contract expired. As a member of the CCP14 Steering Committee I helped Jeremy Cockcroft prepare a proposal for renewal of the grant for a further five year period, and other members of the Computing Commission contributed letters of support. We are awaiting the outcome.

Other activities

For many years there has been discussion amongst the changing members of the Computing Commission about the setting up of a data base of Intensity Data, similar to those once available as part of XTAL. At one point we had much e-mail discussion about setting up a data base of experimental intensity data for use by software developers or for use by teachers needing an example of specific problems. Several interesting data sets were identified and permission sought for their inclusion in the data base, but in the end we perceived no external interest in this work, and further work has been put in abeyance.

David Watkin

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