Commission on Crystallographic Computing

Computing School 1999

Frontiers in Computational Crystallography


An International Summer School on Crystallographic Computing which is organised under the auspices of the Commission on Crystallographic Computing of the International Union of Crystallography (IUCr). This will be the fifteenth such meeting and will be held at the Hinxton Science Park near Cambridge, England August 14-20, 1998. The School will be limited to 100 scientists and students who will receive lectures and hands-on teaching in the computational aspects of crystallography. This School is considered especially timely since computing and communication technology in general, and computing techniques in structure solution and interpretation in particular, are advancing at a rapid rate.

Objective of the Conference

The purpose of this conference is to provide a forum, planned as a satellite meeting to the IUCr Congress, for discussion of the advances in computational crystallography by those who are now leading these developments together with those who aspire to take them further.

Particulars of the Conference


The Genome Campus, Hirixton, 6 miles south of Cambridge, England.


Saturday evening 14th - Friday morning 20th August 1999.


Organiser and Director of the School Gerard Bricogne, MRC Laboratory of Molecular Biology,

Assisted by LOCAL Co-organisers:

  • John Irwin, MRC Laboratory of Molecular Biology, Cambridge.
  • Anne Bloomer, MRC Laboratory of Molecular Biology, Cambridge.
  • IUCr Computing Commission Liaison David Watkin, Chemical Crystallography Laboratory, Oxford.


Numbers limited to approximately 100 scientists worldwide


Morning and evening lectures, afternoon tutorials, discussion periods and hands-on teaching; with the possibility of poster presentations and short oral presentations from junior participants.

Conference Facilities:

The Genome Campus at Hinxton can provide accommodation, food, required lecture rooms, computer resources, media, printing facilities, and all other potential school needs. This has been established during correspondence and visits to the venue during Summer 1997.


 A First Circular will be posted to a variety of relevant newsgroups early in September1998, and announcements concerning the School will also appear in relevant publications of the International Union of Crystallography and the American Crystallographic Association.

History of the Conference

The Crystallographic Computing School will be the fifteenth such school since 1960. All previous Schools have also been organised under the auspicies of the International Union of Crystallography (IUCr) Commission on Crystallographic Computing. Many of them have been held as satellite meetings either before or after the main Congress of the IUCr which is held every three years. This school will be held immediately after the XVIII Congress and General Assembly of the IUCr, which is being held in Glasgow, (August 4-13th, 1999) allowing for travel from Scotland on Saturday 14th. Previous Schools have been well attended by an international audience and have been steadily growing in size, showing the strength of the discipline. The Director of this School has been a participant and lecturer in a number of these previous Schools and recognises them to be of immense value for both experienced crystallographers and new students in the field.  In many instances the proceedings of the conference have become a standard reference in the field and have been published by Oxford University Press. We anticipate that this will again be the case with a publication from this School. As was done for the last such School, a hypertext version of the conference proceedings and tutorials will be made available using the resources of the MRC Laboratory of Molecular Biology. It is anticipated that the tutorials in particular will provide a useful teaching tool to a large Internet audience.

Justification of the Conference Programme

The Director of this School intends to reverse the progressive narrowing of scope which has occurred during the past decade towards macromolecular topics, and to instead assemble a programme which would intersect horizontally the main branches of crystallography and related areas and would seek to bring to light a maximum degree of unity between them by examining their methods at the mathematical and computational levels. The rationale would be that all of them are engaged in determining, refining and modelling the structures of molecules or other atomic arrangements available in different kinds of samples, by means of experimental and computational techniques customised for each such category of sample. It is felt timely for the various areas of crystallography to compare notes on how these basic processes have evolved in different contexts and to see whether some con~rnon problems could be solved more quickly by facilitating the transfer of each field's separate innovations to the others. According to this point of view, if the School is oversubscribed, participants will be carefully selected rather than accepted on a first-come first-served basis. The selection will be based on an even distribution across the various fields covered and a proven interest and ability in innovative methods development.

Related Conferences

There are no directly related conferences planned at this time which conflict with that organised by the International Union of Crystallography. Those that are planned are outlined below:
  • Como meeting (?) May 1999
  • Erice meeting May 1999
  • Grenoble MAD workshop June 1999

Conference Programme

The following is the provisional conference Programme.

Data collection and analysis.
Overview of requirements and algorithms.
Imaging plate oriented techniques (DENZO, MOSFLM, other programs).
CCD oriented techniques (d*TREK, other programs).
Data processing.
Statistical foundations.
Data to phase or data to refine?
To merge or not to merge?

Single crystals: phasing.
Direct Methods.
Bxperimental phasing (SIR, MAD, SAD).
Computational phasing.
Map interpretation.

Single crystals: refinement.
Strategies for atomic and non-atomic resolutions.
Maximum-likelihood refinement.
Using experimental phase information.
Modelling disorder.
Validation tools.

Powders and fibres.
Structure determination techniques.
Phasing techniques.
Refinement techniques.

Aperiodic structures: incommensurate structures and quasicrystals.
Superspace techniques.
Determination of aperiodic structures.
Refinement of aperiodic structures.

Charge, spin and magnetisation densities.
Reconstruction techniques.
Accurate charge density studies.
Multipole refinement.
Maximum-entropy method.

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