Armel Le Bail
Dr. Le Bail,
Sean Ouyang, Alex Yokochi and I are organizing a workshop for the May 2002
meeting of the American Crystallographic Association to be held in San
Antonio Texas May 25 2002.Workshop.
We wish to invite you to talk at the workshop about ESPOIR.
The Title of the workshop is : "Practical Structure Solution from Powder
Diffraction Data"
The workshop will complement the transaction symposium (organized by A.
Clearfield) that will be held on monday May 27 2002 (at the ACA meeting.
The workshop will be "tutorial" in nature. Our plan was to invite selected
speakers to "show" us their programs in person, by working a tutorial for us
on-line (or real time). We antcipate that most of our participants will be
novice or first-time users.
I have attached a brief outline of the workshop below.
The workshop will be an excellent oppertunity for us single-crystal
diffractionist to learn powder solution methods.
Thank-you for your time and I look forward to hearing from you.
Joe Reibenspies Ph.D.
X-ray Diffraction Laboratory
Department of Chemistry
Texas A & M Unversity
College Station, Texas 77842
979-845-9125 fax 979-845-8184
[EMAIL PROTECTED]
[EMAIL PROTECTED]
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"Practical Structure Solution from Powder Diffraction Data"
Synopsis
We propose to present a one-day workshop on structure solution from powder
diffraction data. The workshop would be divided into "informative" and
"tutorial" presentations. A one hour lunch and two 30min coffee breaks will
be given.
Informative presentation : presentation of facts or results pertaining to
the subject
Tutorial presentation : worked example(s) or "walkthrough" of program or
process
The session will require multimedia sources for on-line presentations.
When : May 25 2002
Where : ACA 2002 meeting, San Antonio Texas
Presentation Format :
We would prefer you presentation be in the "tutorial" style. What we would
like to see is a structure solution in progress and "on line". We are
suggesting a step-by-step tutorial that you could run "on line" in front of
the workshop participants. We shall provide a computer (if necessary)
attached to an overhead projector or you may bring a PC compatible laptop.
Most participants will have abundant experience with structure solution from
single-crystal data, but little knowledge of powder data handling.
The workshop will complement the transaction symposium "Structure Solution
from Powder Data" organized by Abe Clearfield. Abe's symposium will be held
on Monday May 27 at the ACA 2002 meeting. Abe's symposium will be an
"informative" presentation.
Bruker AXS has committed to funding the workshop. Other sponsors are being
sought
Tentative Schedule
8:00-8:30 Introduction L. Cranswick informative
(confirmed)
8:30-9:15 J. Rodr�guez-Carvajal FULPROF tutorial (Fobs extraction)
9:15-10:00 C. Giacovazzo EXPO tutorial (Direct Methods)
10:00-10:30 coffee break
10:30-11:15 A. Le Bail ESPOIR tutorial (Monte Carlo)
11:15-12:00 W. David DASH tutorial (General Algorithms)
12:00-1:30 lunch
1:30-2:15 Fujio Izumi REITEN tutorial (Max. Entropy)
2:15-3:00 B. Toby GSAS/GUI tutorial (Patterson)(confirmed)
3:00-3:30 coffee break
3:30-4:15 A. Kern TOPAS tutorial (Monte C./F.P)
4:15-4:45 Summary summary informative
Abstract
Structure solution from powder diffraction data has seen many rapid advances
in the last few years. New software and algorithms have dramatically
increased the number and complexity of crystal structure solutions from
powder data. This workshop will introduce the attendees to the powder
solution software. The programs will be presented in a "tutorial" fashion
where the presenters will "walkthrough" worked examples. The workshop will
feature extended presentations, which will allow for full coverage of the
solution programs and interaction with the authors.
Presenters
J. Rodr�guez-Carvajal "FULPROF : program for developed to solve complex
problems
encountered in powder diffraction"
Laboratoire L�on Brillouin (CEA-CNRS)
CEA-Saclay, 91191 Gif-sur-Yvette Cedex, FRANCE
Carmelo Ciacovazzo "EXPO : Program for Direct Methods Structure Solution"
CNR-IRMEC
Dipartimento Geomineralogico
Capus Universitario
Bari, Italy
Armel Le Bail "Espoir : Program for Monte Carlo Structure Solution"
Centre National De La Recherche Scientifique
Lemans, France
W. David "DASH : Program for Genetic Algorithm Structure Solution"
Center for Physics
F. Institute of Physics
Oxon, UK
Brian Toby "GSAS/GUI : Program for Structure Solution and Refinement
(Bob Van Dreele, Las Alamos)
NIST, USA
Arnt Kern "TOPAS : program for Structure Solution and FP peak extraction"
BRUKER AXS
Karlsuhe, Germany
Lachlan Cranswick
Sab. Columbia
New York USA
Australia
Fujio Izumi "Rietan-2000 : program for Max. Entropy Structure Solution"
Advanced Materials Laboratory
National Institute for Materials Science
1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan
