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[sdpd] A very good year
From the SDPD Mailing list maintainers,
A. Le Bail and L.M.D. Cranswick :
2001 is not finished but it can be considered already as a very good year
for SDPD.
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The issue N°25 of the CPD Newsletter is entirely devoted to SDPD :
http://www.iucr.org/iucr-top/comm/cpd/Newsletters/
If you are not one of the >2000 subscribers, receiving that Newsletter,
you may obtain a PDF copy at the above Web site.
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The ACA Summer 2001 Newsletter (N°2) calls for the creation of a
Powder SIG. http://www.hwi.buffalo.edu/ACA/
Bill Stallings writes : "In recent years, there has been renewed interest
in powder diffraction. The technique is now being used not only to
solve not-so-small molecule structures, but also to analyze proteins
and macromolecules in the crystalline state. A recent commentary in
Modern Drug Discovery (May 2001, pp. 83-84) proposes powder
diffraction as a future high throughput method to screen for protein-drug
complexes. It would be exciting to see crystallographers who are
interested in these applications as well as those more traditional from
materials and pharmaceutical sciences come together to form a Powder
SIG as part of the ACA organization".
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Very recently, at ECM-20, Krakow, several plenary lecturers talked a
lot about SDPD (at least 3 plenary lectures given by H. Schenk,
C. Giacovazzo and C.J. Gilmore were about SDPD for 30 to 50% of
the conference time). SDPD has thus prestigious embassadors. H. Schenk
listed "developing SDPD" as one of the challenges for crystallography
and its community in the future. Moreover, he stated that he had given
this trend to his group a few years ago : "We should be world champion
in SDPD". Then he cited the email 612 from the SDPD mailing list :
http://groups.yahoo.com/group/sdpd/message/612 and concluded that
the target was attained already. Any challenger ?
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New structure solution software not to be missed, announced at ECM-20 :
- The release of FOX by Vincent Favre-Nicolin is for mid-september at :
http://objcryst.sourceforge.net/
>From the FOX webpage:
"FOX is a program for the global optimization of crystal
structures, mainly from powder diffraction patterns (neutrons,
X-Ray). Components of the crystal structure can be
described as atoms, molecules using a Z-Matrix description or
polyhedras (for inorganic samples).
FOX will be available in mid-september 2001 for Linux
and windows."
Amongst other things, the open source, freely available
FOX has very nice options for solving inorganics where
atoms can be dynamically and automatically merged and
occupancies varied to take into account special positions.
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During one of the computing SIGs, Robin Shirley talked
about the latest features in Crysfire powder indexing suite
and the upcoming commercial version of Crysfire, titled
"Industrial Crysfire" including M-maps for exploring "solution
space" with the brief mention of the possibility for new methods
and algorithms for the indexing mixed phases and/or a sample
with multiple impurity peaks. A new freely available Crysfire
(for academics, students, etc doing non-profit work) with this
M-map feature should be available in the near future - most
likely later in September.
The Crysfire homepage is at:
http://www.ccp14.ac.uk/tutorial/crys/
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Some bad news now.
- Asking at ECM-20 for a release date for a PDF-2 including calculated
powder patterns from the CSD, the answer was : not before one year and half.
Moreover, it is possible that the data will be distributed apart, under a
PDF-4 subset name. The current PDF-4 full file contains over 136800 entries,
of which only 24100 organics, to be compared to > 200000 organic and
organometallic entries in the CSD.
- Asking at ECM-20 if ICDD had any project to make a search-match software
of its own, the answer was : no. One knows that the main application of the
PDF is for sample identification. Without a modern search-match software,
the PDF loses a large part of its interest and one has to apply the Hanawalt
method, which is quite tedious, even with the Windows version, not able to
read directly a raw powder pattern. Yes, it is clear that some previous ICDD
managers have made an historical error in not seeing that developing an
ICDD search-match program was timely when so many small and large
companies done it at the end of the eighties.
Now, ICDD is in the delicate position of not being able to do it, just for not
upsetting Philips, Bruker and some others selling their search-match
software at an exorbitant cost.
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PS - Owing to the number of participants (>100 ?), the "Workshop on Structure
Solution from Powder Diffraction Data" held at ECM-20, Krakow was a big
success. This reveals a quite great interest in the Reflex Plus commercial
package from Accelrys/MSI with which all calculations were done. Academic
users may remember however that excellent freeware are also available, and
will find links to them at :
http://www.ccp14.ac.uk/ and at
http://www.cristal.org/iniref/progmeth.html
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Armel Le Bail
Universite du Maine
Laboratoire des Fluorures, CNRS ESA 6010
Av. O. Messiaen
72085 Le Mans Cedex 9
France
lebail...@univ-lemans.fr
http://www.cristal.org/
-----------------------
Lachlan M. D. Cranswick
Collaborative Computational Project No 14 (CCP14)
for Single Crystal and Powder Diffraction
Birkbeck University of London and Daresbury Laboratory
Postal Address: CCP14 - School of Crystallography,
Birkbeck College,
Malet Street, Bloomsbury,
WC1E 7HX, London, UK
Tel: (+44) 020 7631 6849 Fax: (+44) 020 7631 6803
E-mail: l.m.d.cranswick...@dl.ac.uk
WWW: http://www.ccp14.ac.uk
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