Commission on Crystallographic Computing

Demonstrations timetable of freely available crystallographic software

(Details to be added as they become available)

Please feel free to contact Lachlan Cranswick (E-mail: if you wish to book any time slots for presenting software demonstrations. A computer projector and microphone system are provided for general demonstrations. It is acceptable to book more than one session to help minimize problems with overlaps with conference sessions.

Lachlan Cranswick will be out of Email range from the 16th of August. After this time, bookings can be done during the congress itself in Osaka.

Tuesday 26th August 2008 - 10:00am to 11:00am

Dr David Watkin
Chemistry Research Laboratory, Department of Chemistry, University of Oxford, UK


"Students will be able to install the software onto their own computers"

Tuesday 26th August 2008 - 11:00am to 12:00am

Dr Arie van der Lee and Lukas Palatinus
CNRS - UMR 5635, Universite de Montpellier II, France and Laboratoire de Cristallographie, Lausanne, Switzerland

E-mail: and

Superflip interface in CRYSTALS
demonstrating the new space group determination algorithm incorporated in Superflip (as well as structure determination using Charge Flipping)

Tuesday 26th August 2008 - 15:00pm to 16:00pm

M.I. Aroyo, J.M. Perez-Mato, D. Orobengoa
Department of Solid State Physics, University of the Basque Country, Bilbao, Spain


Bilbao Crystallographic Server - a free web-site with crystallographic databases and computer programs

Tuesday 26th August 2008 - 16:00pm to 17:00pm

J.M. Perez-Mato, M.I. Aroyo, D. Orobengoa
Department of Solid State Physics, University of the Basque Country, Bilbao, Spain


AMPLIMODES: an interactive online tool for analysing structures in terms of symmetry modes

Wednesday 27th August 2008 - 10:00am to 12:00am

Harold T. Stokes and Branton Campbell
Dept. of Physics & Astronomy, Brigham Young University, Provo, Utah, USA


ISODISPLACE: designed for interactively computing and exploring structural distortions.
The package is served up on the web so that users only need a web browser to use it.

Wednesday 27th August 2008 - 14:00pm to 15:00pm

Michal Dusek(1) and Lukas Palatinus(2)
1. Institute of Physics AVCR, Cukrovarnicka, Prague, Czech Republic and 2. L. P., Laboratory for Crystallography, Swiss Federal Institute of Technology, Lausanne, Switzerland.


JANA 2006: new features including wizards, combination of data for various wavelengths and radiations, combination of powders with single crystals, magnetic structures, TOF data, fundamental approach for powders, integration of charge flipping

Wednesday 27th August 2008 - 15:00pm to 17:00pm

Ralf W. Grosse-Kunstleve
Lawrence Berkeley Laboratory, 1 Cyclotron Road, BLDG 64R0121, Berkeley, CA 94720-8235, USA.

WWW: and

CCTBX: Computational Crystallography Toolbox

Thursday 28th August 2008 - 10:00am to 12:00 midday

Soeren Schmidt(1), Henning Sorensen(1), Gavin Vaughan(2), Jon Wright(2)
(1. Riso National Lab, Roskilde, Denmark) and (2. ESRF, Grenoble, France)

E-mail:;;; and
"TotalCryst" : A demonstration of a new suite of programs for processing 2D detector data from samples which contain tens or hundreds of single crystals.

Thursday 28th August 2008 - 14:00pm to 15:00pm

Andrew Wills
University College London, Department of Chemistry, 20 Gordon Street, London, WC1H 0AJ, United Kingdom


"SARAh" : Performs the calculations of Representational Analysis. These allow the determination of atomic displacements or magnetic structures that can accompany a second-order phase transition; as well as a front end for the programs GSAS and FullProf that allows the direct analysis of powder magnetic neutron diffraction data using the results of Representational Analysis. Refinement is based on a Simulated Annealing algorithm. (Win9x, Win2000)

Thursday 28th August 2008 - 15:00pm to 17:00pm

Santosh Panjikar
EMBL Hamburg outstation, DESY, Notkestrasse 85, 22603, Hamburg, Germany


"Auto-Rickshaw" : an automated macromolecular crystal structure determinination pipeline. The pipeline runs on a linux cluster in Hamburg and is remotely accessible via a webserver. The webserver is freely accessible to users at academic institutions upon online registration.

Friday 29th August 2008 - 14:00pm to 15:00pm

Andriy Lyakhov and Artem R. Oganov
(ETH Zurich, Switzerland: and (ETH Zurich, Switzerland, and Moscow State University, Russia:

E-mail: and
Crystal structure prediction using evolutionary algorithm USPEX

Friday 29th August 2008 - 15:00pm to 16:00pm

Christian Jelsch, B. Guillot, S. Domagala, C. Lecomte, F. Fournier
(Laboratoire de Cristallographie et Modelisation des Materiaux Mineraux et Biologiques. LCM3B - CNRS - Nancy University, France.)


"MoProSuite" : a free software suite for electron density analysis. Automated refinement of small compounds. Protein structures at high resolution using a library of multipolar atoms. Display tools of electrostatic potential and other molecular properties.

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