Future symposia relevant to crystallographic computing

During ACA 2003, 26^th to 31^st July, Cincinnati, USA: a symposium on "Future strategies for successful crystallographic computing"

One half-day session organized by Ross Angel (rangel@vt.edu ; Virginia Tech Crystallography Lab) and David Watkin (david.watkin@chemistry.oxford.ac.uk ; Oxford)

In the past the majority of crystallographic software has been developed within the academic environment and distributed at no cost to the community. As software packages grow and their use becomes more widespread, the costs of supporting and maintaining them also grow. As the financial and legal pressures on academic institutions continue to mount, it is not clear that either Universities or funding agencies will necessarily see the case for continuing their previous subsidy of such operations. Commercial development of software, on the other hand, potentially brings dangers of lack of diversity and responsiveness. With this background, the Commission on Crystallographic Computing of the IUCr held a session at the Geneva Congress to start discussions on what strategies the crystallographic community should pursue to ensure the continuing maintenance and development of high-quality software while at the same time optimizing the needs of the funding agencies, Universities, government research institutions and industry. This session is offered as an opportunity to continue those discussions, and to present views on the various strategies currently being pursued.

Confirmed Speakers:

David Watkin (Oxford)

Lachlan Cranswick (London)

Brian Toby (NIST, Gaithersburg, MD)

Mathias Meyer (Wroclaw, Poland)

More details of the ACA meeting and registration and abstract submission at

http://www.hwi.buffalo.edu/aca/

Ross Angel

Research Professor in Crystallography

Crystallography Laboratory Tel: 540-231-7974

Dept. Geological Sciences Fax: 540-231-3386

Virginia Tech

Blacksburg VA 24060-0420 USA

http://www.crystal.vt.edu/crystal/

ECA-21 2003, 24^th to 29th August 2003, Durban, South Africa

A number of sessions relevant to Crystallographic Computing are occurring at the ECA-21 meeting in Durban South Africa.

For more details and registration information, refer to the conference homepage at http://www.sacrs.org.za/ecm21/

• Plenary Lecture 6: presented by Bill David (wifd@isise.rl.ac.uk): Structure determination from powders - crossing the 100-atom threshold.

• SIG 3 - 1: New developments in the structure determination of quasicrystals. Chair: G Chapuis, (gervais.chapuis@ic.unil.ch); Co-chair: W Steurer (w.steurer@kristall.erdw.ethz.ch)

• SIG6 - 4: Automatic structure determination: Challenges for the Future. Chair: A.L. Spek (spea@chem.uu.nl); Co-chair: D Billing (dave@hobbes.gh.wits.ac.za)

• SIG8 - 5: Modern programming languages and programming techniques. Can they lead to higher reliability and programmer productivity? Chair L. Cranswick (l.m.d.cranswick@dl.ac.uk); Co-chair: J. Dillen JLMD@land.sun.ac.za

• SIG9 - 6: Diffraction image processing and data quality. Chair: E Dodson (ccp4@yorvic.york.ac.uk); Co-chair: S Parsons (s.parsons@ed.ac.uk)

• SIG9 - 7: Algorithms of the future; Chair: D Watkin. (david.watkin@chem.ox.ac.uk); Co-chair: A Urzhumtsev (sacha@lcm3b.uhp-nancy.fr)

• SIG9 - 8: Indexing Powder Diffraction Patterns: An opportunity for new heuristic and global optimisation methods Chair: R Shirley (r.shirley@surrey.ac.uk); Co-chair: C Rademeyer (cor@spl.setpoint.co.za)

Free one day Single Crystal and Powder Diffraction Crystallographic Software Workshop as part of ECA 2003 in Durban, South Africa

With a main theme of "Crystallographic Software Wizardry in Single Crystal and Powder Diffraction", and thanks to the conference organisers, there will be a free one day single crystal and powder diffraction software workshop on Sunday 24th August 2003 (at the start of the ECA conference). The emphasis will be on practical 20 minute "power user" examples of features within the software that casual users may not appreciate. The workshop will take place in the same facility as the conference, that being the International Conference Centre in Durban, South Africa.

The workshop webpage, with links to the presenters and the software being presented is at:

http://www.ccp14.ac.uk/projects/ecm21-durban2003/

The morning will consist of the powder diffraction session. This will include: use of the ICDD database; powder indexing of large volume cells (including proteins); powder indexing of impure samples using whole profile methods; structure solution using direct methods and EXPO; structure solution using real space methods and the FOX software; Rietveld refinement of complex inorganic materials using Fullprof; Rietveld Structure Refinement of protein powder diffraction data using GSAS

The afternoon will then be on single crystal methods. Topics include: Using CCDs for visually finding tricky cells, supercells and incommensurate cells; Advanced absorption correction options using Platon and Euhedral; Data processing of Bruker and Nonius CCD data using the WinGX Single Crystal suite, incorporating Sortav; SnB (Shake-n-Bake) direct methods software; Dirdif - fragment searching to solve structures that direct methods won't; Crystals to CCDC Mogul geometry validation; and non-trivial applications of Platon, Addsym and intra/inter-molecular validation

Speakers who are presently listed at time of writing include (for Powder Diffraction): Brian O'Connor, Robin Shirley, Armel Le Bail, Radovan Cerny, Mauro Bortolotti, Luca Lutterotti, Juan Rodriguez-Carvajal and Jon Wright. (Single Crystal): Martin Lutz, Louis Farrugia, Charles Weeks, Bob Gould, David Watkin and Ton Spek.

While the workshop is free, places are limited. People attending ECM-21 and who wish to also go to the software workshop are requested to E-mail their interest in attending to confcall@yebo.co.za and also Cc a copy to Lachlan Cranswick at l.m.d.cranswick@dl.ac.uk.

Lachlan M. D. Cranswick

CCP14 - School of Crystallography,

Birkbeck, University of London,

Malet Street, Bloomsbury,

WC1E 7HX, London, UK

Tel: (+44) 020 7631 6850

Fax: (+44) 020 7631 6803

E-mail: l.m.d.cranswick@dl.ac.uk

WWW: http://www.ccp14.ac.uk