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Way to the IUCr Florence 2005 Congress Homepage

[IUCr Home Page] [IUCr 2005 Florence Home Page]

Crystallographic Software Fayre
at the
IUCr Congress, Florence, Italy

Wednesday 24th August until Tuesday 30th August 2005

Formal Software Demonstrations and Bookings

[Crystallographic Software Fayre Homepage | What's New | Formal Software Demonstrations | Maps]

The IUCr 2005 Crystallographic Software Fayre Homepage is at http://www.ccp14.ac.uk/projects/iucr2005-softwarefayre/

Lots of unpublished structures? Maybe your colleagues don’t value your time. Get them to do their own structures with CRYSTALS. Difficult structures? Need some new tools? Try CRYSTALS. Bored students? Use CRYSTALS to let them feel the excitement of ‘seeing’ molecules and maybe take part in ‘Who wants to be a Crystallographer?’. More details at http://www.xtl.ox.ac.uk/

Details to be Added as they become available

Please feel free to contact Richard Stephenson (E-mail: r.stephenson@mail.cryst.bbk.ac.uk) if you wish to book any time slots for presenting software demonstrations; as well as arranging for software to be installed on the generally available Windows and Linux PCs. As well as computers, a computer projector and microphone system are provided for general demonstrations. It is OK to book more than one session to help minimize problems with overlaps with conference sessions.

Time and Date
(Wednesday 24th August until Tuesday 30th August 2005)

PCs/Windows/Linux * 8

Wednesday 24th August (most likely all day)

Setup and Installing Software

Thursday 25th August - 10:30 to 12:00

Dr. Robert E. Dinnebier (presenting)
Max-Planck Institute for Solid State Research
E-mail: r.dinnebier@fkf.mpg.de
WWW: http://www.fkf.mpg.de/xray/
Powder3D - freely available software, a program for multi-pattern data reduction and graphical presentation.

Thursday 25th August - 2:00 to 2:30

Mathias Meyer (presenting)
Oxford Diffraction Ltd
WWW: http://www.oxford-diffraction.com/
Overview of our latest X-ray diffraction integration software

Thursday 25th August - 2:30 to 5:00

Prof. Simon Billinge (presenting)
Department of Physics and Astronomy
Michigan State University
E-mail: billinge@pa.msu.edu
WWW: http://www.totalscattering.org/
DANSE software demonstration. (Distributed data Analysis for Neutron Scattering Experiments)

Friday 26th August - 10:00 to 12:00

Prof. Dr. Reinhard Neder (presenting)
Institut fuer Mineralogie,
Uni Wuerzburg
E-mail: reinhard.neder@mail.uni-wuerzburg.de


Dr. Thomas Proffen (presenting)
NPDF instrument scientist,
Lujan Neutron Scattering Center,
LANL, Los Alamos
E-mail: tproffen@lanl.gov

WWW: http://www.uni-wuerzburg.de/mineralogie/crystal/discus/
WWW: http://www.uni-wuerzburg.de/mineralogie/crystal/teaching/

Total Scattering: Software to simulate disordered structures, diffuse scattering and pair distribution functions.
The DIFFUSE software package allows the simulation and analysis of diffuse scattering. Strategies to interpret the diffuse scattering and pair distribution functions, as well as to simulate and to refine the corresponding disordered structures.
A second aspect concerns interactive teaching applications.

Friday 26th August - 2:00 to 4:00

Harold T. Stokes and Branton Campbell (presenting)
Dept. of Physics & Astronomy
Brigham Young University

E-mail: branton@byu.edu
WWW: http://stokes.byu.edu/isodisplace.html
A new GUI for the ISOTROPY software package designed especially for computing structural distortions.
The package is served up on the web so that users only need a web browser to use it.

Friday 26th August - 4:30 to 6:00

Luca Lutterotti (presenting)

E-mail: luca.lutterotti@ing.unitn.it
WWW: http://www.ing.unitn.it/~luttero/maud/index.html
MAUD Rietveld Software.
Maud version 2.0: Using texture and MEMs to extract reliable Fobs from powder diffraction data.

Saturday 27th August - 10:00 to 12:00

Juergen Kopf (presenting)
Institute of Inorganic and Applied Chemistry
University of Hamburg
E-mail: kopf@xray.chemie.uni-hamburg.de
WWW: http://aclinux1.chemie.uni-hamburg.de/~xray
GUI-design with the Qt C++ class library: Four crystallographic 'Open source' programs.
10:00am to 10.30am
Program: Y290 : control program for four circle single crystal diffractometers as published in the July 2003 issue of the IUCr Computing Commission newsletter
10.30am to 11.00am
Program: PW1050 control program for an automated PHILIPS PW1050 powder diffractometer
11.00am to 11.30am
An 'OpenGL' program for the 3D representation of RECiprocal LATtices using the Qt C++ class library.
11.30am to 12.00am
Program: PRECESSION: precession simulation program. Similar to the graphic part of George Sheldrick's XPREP

Saturday 27th August - 1:30 to 3:00

Dr David Watkin (presenting)
Chemistry Research Laboratory,
Department of Chemistry,
University of Oxford
E-mail: david.watkin@chemistry.oxford.ac.uk
WWW: http://www.xtl.ox.ac.uk/

CRYSTALS - A whistle-stop demo.
Lots of unpublished structures?
Maybe your colleagues don’t value your time. Get them to do their own structures with CRYSTALS.
Difficult structures?
Need some new tools? Try CRYSTALS.
Bored students?
Use CRYSTALS to let them feel the excitement of ‘seeing’ molecules and maybe take part in ‘Who wants to be a Crystallographer?’.

Saturday 27th August - 3:00 to 5:00
Two 1 hour sessions

Dr. Charles Weeks (presenting)
Hauptman-Woodward Institute,
Buffalo, NY
E-mail: weeks@hwi.buffalo.edu


Dr. William Furey (presenting)
VA Medical Center & University of Pittsburgh
E-mail: fureyw@pitt.edu
WWW: http://www.hwi.buffalo.edu/BnP/
Automated Protein Phasing program, BnP
The Buffalo and Pittsburg Interface for Complete Protein Phasing.

Sunday 28th August - 10:00 to 12:00

Dr. Vincent Favre-Nicolin (presenting)
CEA and the University of Grenoble

E-mail: Vincent.Favre-Nicolin@cea.fr
WWW: http://objcryst.sourceforge.net/Fox/
FOX Free Objects for Xtallography
The FOX program (for Linux and windows) was made for the ab initio crystal structure solution from diffraction data (mostly powder diffraction data). Featuring
A versatile description of the crystal contents.
An automatic correction for special positions and shared atoms between polyhedra, suitable for global optimization algorithms.
The ability to use simultaneously multiple powder patterns (X-rays, neutrons), as well as single crystal data

Sunday 28th August - All Afternoon

Dr. Simon Coles (presenting)
School of Chemistry
University of Southampton

WWW: http://www.crystalgrid.org/
Grid computing and crystallography

CrystalGrid is an informal consortium of academic groups from the UK, USA and Australia that are working with eScience and Grid computing in crystallography. This approach includes new ways to monitor or control diffraction experiments remotely, automated or remote data processing and novel approaches to data publication and sharing. The UK partners in CrystalGrid have obtained funding from the EPSRC to host a series of workshops around the world to promote understanding in this area and enable 'like minded' researchers to meet and exchange ideas.

This session will comprise about 8 parallel demonstrations or poster presentations of systems developed by projects such as CombeChem, EBank, MMSN, CIMA, ReciprocalNet, CCP4, eHTPX, eCCP& COD. This is to be run as a mixer session so that congress delegates can visit at any point in the afternoon to discuss ideas or simply find out what it is all about.

Monday 29th August - 10:00 to 12:00

Professor Fan, Hai-fu (presenting)
Institute of Physics,
Chinese Academy of Sciences
E-mail: fanhf@cryst.iphy.ac.cn
WWW: http://cryst.iphy.ac.cn/

A direct-method program for ab initio phasing and reciprocal fragment extension with protein SAD/SIR data.

Monday 29th August - 2:00 to 4:00

Dr. Louis J. Farrugia (presenting)
Department of Chemistry,
University of Glasgow
E-mail: louis@chem.gla.ac.uk
WWW: http://www.chem.gla.ac.uk/~louis/software/

The WinGX suite of programs.
Demonstrating the latest WinGX single crystal suite of programs

Monday 29th August - 4:00 to 6:00

Luca Lutterotti (presenting)

E-mail: luca.lutterotti@ing.uni tn.it
WWW: http://www.ing.unitn.it/~luttero/maud/index.html
MAUD 2.0 Rietveld Software.
From crystal structure determination to refinement with Maud version 2.0.

Tuesday 30th August - 11:00 to 12:00

Stuart Ramsden (presenting), Vanessa Robins, Stuart Hungerford and Stephen Hyde
Applied Mathematics Dept, Vizlab
Australian National University
E-mail: stuart.ramsden@anu.edu.au

EPINET (Euclidean Patterns in Non-Euclidean Tilings).
A web database of 2D hyperbolic tilings and 3D crystalline frameworks, including interpenetrating networks. The preliminary release features networks derived from 1- and 2-tile transitive tilings of a range of hyperbolic orbifolds and their duals, and projections to 3D euclidean space via the P-, D- and Gyroid triply periodic minimal surfaces.

Tuesday 30th August - 2:00 to 4:00

Chris Gilmore, Gordon Barr, Andy Parkin, Chick Wilson (presenting)
University of Glasgow
E-mail: chris@chem.gla.ac.uk

dSNAP: software for analysing hits from the Cambridge Structural Database using cluster analysis.

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