14th August sci.techniques.xtallography,sci.geo.geology,sci.techniques.microscopy,sci.techniques.spectroscopy,sci.materials.ceramics bionet.xtallography Crystallography Mailing List Rietveld Mailing List Clays Mailing List CCP14 Software Hints Mailing List With ECM21: Single Crystal and Powder Diffraction Software Workshop - Sunday 24th August 2003 ---------------------- Free one day Single Crystal and Powder Diffraction Software Workshop With ECM21: Durban, South Africa (All day Sunday 24th August 2003 - Costs are part of the ECM-21 registration) Powder Diffraction in the morning (9am to 12:30pm) Single Crystal in the afternoon (1:30pm to 5:00pm) http://www.ccp14.ac.uk/projects/ecm21-durban2003/ With a main theme of "Crystallographic Software Wizardry in Single Crystal and Powder Diffraction"; and thanks to resources provided by the Congress organisers, there will be a free software workshop as part of the ECM-21 conference registration (Sunday 24th to Friday 29th August 2003). A variety of speakers will show participants some of the advanced features in available crystallographic software. Numbers are restricted to ~70 participants. ECM-21 registrants should E-mail confcall@yebo.co.za (and Cc l.m.d.cranswick@dl.ac.uk) to have their names put down as attendees. The main aim is to have 20 minute live sessions that show 1 to 2 problems on using the power tools in the various crystallographic software packages in handling tricky problems that might not be generally appreciated. It is requested that attendees read up on the software prior to the workshop. Weblinks are provided (CD-ROMs can be sent with most of the software and information to those isolated from the internet). Thus presenters can go straight into their software demonstrations with very minimal introduction. In theory, breakfast snacks, morning and afternoon tea, coffee and lunch is included. While focussed on the small molecule and powder diffraction community, it is intended there will be some protein crystallography as part of the powder diffraction sessions. ---------------------- The "ECM 21 Single Crystal and Powder Diffraction Software Workshop" homepage is at: http://www.ccp14.ac.uk/projects/ecm21-durban2003/ ---------------------- Workshop Times Breakfast snacks (tea/coffea/pastries/bagels) - 8:15am to 9:00am Powder Diffraction session 1 (9:00am to 10:30am) Morning Tea and Coffee (10:20am to 10:50am) Powder Diffraction session 2 (11:00am to 12:30pm) Lunch (12:30 to 1:30) Single Crystal session 1 (1.30pm to 3.00pm) Afternoon Tea and Coffee (3:00am to 3:30am) Single Crystal session 2 (3.30pm to 5:00pm) ================================================================ The scheduled topics, agenda and tentative speakers are: Powder Diffraction - Morning ^^^^^^^^^^^^^^^^^^^^^^^^^^^^ Powder Session 1a: (9:00am to 9:20am) - Phase Identification and Search Match tricks using the ICDD CD-ROM - Brian O'Connor, Head of School of Physical Sciences, Curtin University of Technology, Perth, Western Australia, Australia Powder Session 1b: (9:20am to 9:40am) - Powder Indexing of large volume cells (including protein data) using Crysfire - Robin Shirley, University of Surrey, Guildford, UK Powder Session 1c: (9:40am to 10:00am) - "Limits of powder indexing of impure samples using whole profile methods" - McMaille powder indexing software - Armel Le Bail, Laboratoire des Fluorures - CNRS ESA 6010, Universite du Maine, Faculte des Sciences, Le Mans, France Powder Session 1d: (10:00am to 10:20am) - "Structure Solution using Direct methods" - EXPO Structure Solution Software - demonstrated by Martin Attfield, UMIST Centre for Microporous Materials, Department of Chemistry, UMIST, Manchester, UK Questions: (10:20am to 10:30am) (Morning tea/coffee: 10:30am to 11:00am) Powder Session 2a: (11:00am to 11:20am) - Structure Solution using real space methods and the FOX software - Radovan Cerny - Laboratoire de Cristallographie, l'Universite de Geneve, Switzerland Powder Session 2b: (11:20am to 11:40am) - Quantitative Phase Analysis (crystalline and amorphous) using MAUD for Java - Mauro Bortolotti and Luca Lutterotti - Department of Materials Engineering, University of Trento, Italy Powder Session 2c: (11:40am to 12:00am) - Rietveld refinement of complex inorganic materials using Fullprof - Juan Rodriguez-Carvajal - Laboratoire Leon Brillouin (CEA-CNRS) and Service de Physique Statistique, Magnetisme et Supracondutivite Magnetisme et Diffraction Neutronique (CEA/DSM/DRFMC/SPSMS/MDN) Powder Session 2d: (12:00am to 12:20pm) - Rietveld Structure Refinement of protein powder diffraction data using GSAS [CCP14 GSAS Resources] - Jon Wright - ESRF, Grenoble, France. Questions: (12:20pm to 12:30pm) (Lunch: 12:30pm to 1:30pm) ----------------------------- Single Crystal - Afternoon ^^^^^^^^^^^^^^^^^^^^^^^^^^ Single Crystal 3a: (1:30pm to 1:50pm) - Using CCDs for visually finding tricky cells, supercells and incommensurate cells - "Precession Wallpaper or how to treat hexagonal structures with an incommensurate vector" Rob W. W. Hooft - Bruker Nonius BV, Delft, The Netherlands. Single Crystal 3b: (1:50pm to 2:10pm) - Advanced absorption correction options using Platon and Euhedral - Martin Lutz, Bijvoet Center for Biomolecular Research, Utrecht University, The Netherlands Single Crystal 3c: (2:10pm to 2:30pm) - Data processing of Bruker and Nonius CCD data using the WinGX Single Crystal suite, incorporating Sortav - Louis Farrugia - Department of Chemistry, University of Glasgow, Scotland. Single Crystal 3d: (2:30pm to 2:50pm) - Structure Solution: SnB (Shake-n-Bake) - solving difficult structures - Charles M. Weeks, Hauptman-Woodward Institute, Buffalo, New York, USA Questions: (2:50pm to 3:00pm) (Afternoon tea/coffee: 3:00pm to 3:30pm) Single Crystal 4a: (3:30pm to 3:50pm) - Structure Solution: Dirdif - fragment searching to easily solve structures that direct methods won't - Bob Gould, Department of Chemistry, University of Edinburgh, Scotland. Single Crystal 4b: (3:50pm to 4:10pm) - Refinement on weak/problematic small molecule data using Shelxl97 - Alexander Blake, School of Chemistry, University of Nottingham, UK Single Crystal 4c: (4:10pm to 4:30pm) - Is the local geometry sensible?: Crystals to CCDC Mogul geometry validation - David Watkin, Chemical Crystallography, Oxford University, UK Single Crystal 4d: (4:30pm to 4:50pm) - Is the structure kosher?: - non-trivial applications of Platon, Addsym and intra/inter-molecular validation - Ton Spek, Bijvoet Center for Biomolecular Research, Utrecht University, The Netherlands Questions: (4:50pm to 5:00pm) Lachlan. ======================= Lachlan M. D. Cranswick Collaborative Computational Project No 14 (CCP14) for Single Crystal and Powder Diffraction Birkbeck University of London and Daresbury Synchrotron Laboratory Postal Address: CCP14 - School of Crystallography, Birkbeck College, 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 Room: B091 WWW: http://www.ccp14.ac.uk/