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[sdpd] STX:RT:clay: 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/
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