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Re: [sdpd] Ask for reports on ECM19
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> The 19th European Crystallographic Meeting is now over.
>
> I did not go, but I am reading the abstracts (the book of
> abstracts, since I have not found any abstract online at the
> ECM19 Web site, unfortunately).
>
> If you participated in this congress and observed some
> remarkable new achievements in SDPD, that were not
> already detailed at EPDIC-7, or IUCr-XVIII, please comment.
Hope this is not a repeat of common information already
well known:
"Advanced methods for structure Determination from Powder Data"
Tuesday afternoon in Amphi 8.
I thought Kenneth Harris's talk about applying Lamarkian
concepts for local optimisation as part of using Genetic
Algoriths for solving molecular structures from powder
diffraction was very impressive. (I take it this software
is part of the MSI suite(???) - taking this from the list of
acknowledgements given in the talk unless I have made
a mistake here???)
(I had to pop out half way during the session to give
a software demo to some CCP14 users on the laptop)
Thus catching the tail end of the EXPO talk by A Altomare -
some of the new Monte Carlo methods real space methods
sounded interesting and powerful in the yet to be released
new version of EXPO 2000. Given the reputation of EXPO
of being very friendly and easy to use - it could be quite a
rival to EXPOIR given the setup via Prespoir can be
the most tedious part to get going quickly? (at
least when trying to quickly demonstrate the ESPOIR
software in showing how to get a new problem working
from scratch(?))
Sirware/EXPO Webpage:
http://www.ba.cnr.it/IRMEC/SirWare_main.html
CCP14 Mirror:
http://www.ccp14.ac.uk/ccp/web-mirrors/sirware/IRMEC/SirWare_main.html
-----
Are there any reviews of the Rius, Chernyshev and
Giovannini talks from this session?
------
During the "Hot and Special topics in Computation
Crystallography" session. E. Egert went into the
"Patsee" fragment searching solution software
for single crystal data - and also mentioned this had
been applied to powders. He mentioned that you need
on average 55% of the scattering power in the
fragment to have a good chance of solving the
structure using an HKL file extracted from powder
data (though the examples he showed did vary
quite considerably from this average). He referred
interested people to a poster being presented at
ECM2000 on this topic but I must admit having
some trouble locating posters during the conference.
http://www.org.chemie.uni-frankfurt.de/egert/html/patsee.html
CCP14 Mirrors:
http://www.ccp14.ac.uk/ccp/web-mirrors/patsee/egert/html/patsee.html
ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/patsee/egert/html/patsee.html
http://ccp14.sims.nrc.ca/ccp/web-mirrors/patsee/egert/html/patsee.html
I believe Louis Farrugia will be linking SXGRAPH
to be able to save to Patsee format in the next
release of WinGX. At the moment it links to Dirdif
to enable a very easy to use fragment searching
option.
http://www.chem.gla.ac.uk/~louis/software/
CCP14 Mirror:
http://www.ccp14.ac.uk/ccp/web-mirrors/farrugia/~louis/software/
ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/farrugia/~louis/software/index.html
http://ccp14.sims.nrc.ca/ccp/web-mirrors/farrugia/~louis/software/index.html
Tutorial on using WinGX for trying to solve on LeBail or
Pawley extracted powder data:
http://www.ccp14.ac.uk/tutorial/wingx/powder/
------
Carmello Giacovazzo gave an entertaining talk on
the development of Sir2000 on Sunday afternoon
implying when released (expected date April 2001) -
it should be able to do amazing things with the solving
of large, difficult single crystal problems in a
very time effective manner.
Has anyone being trying Sir2000, Shelxd or Shake'n'Bake
out with powder data?
-------
Many of the Protein based talks were worth attending
as well (for instance a plenary talk by Peter
Main (one of the original people involved in the
Multan direct methods program(?)) on the phase
problem at Medium Resolution).
This brings up a query on applying protein style
MAD/Anomalous Scattering methods to powder
diffraction. Much is usually heard about the
potential power of synchrotron radiation for
making use of this for helping solve problems
from powder data - but is anyone making "easy",
routine use of this? And are there good reviews
in the literature literature? I have heard
stories of people trying - and failing - due
to software to crunch the resulting powder data
(scaling, etc) in a civilised way was not usable
and effective?
-----
Corrections to any accidental mis-information on
the above is appreciated - preferably sent to the
list.
Lachlan.
PS: It was a pity there was no Dash (Druid/Mystic of old?)
talk(?) about the new things it has been applied to but
the article referred to by Ken Shankland in a previous
message to the list is viewable on the web at:
"High-Throughput Crystal Structure Solution from Powder
Diffraction Data"
http://www.esrf.fr/info/science/highlights/1999/chemistry/powder.html
--
Lachlan M. D. Cranswick
Collaborative Computational Project No 14 (CCP14)
for Single Crystal and Powder Diffraction
Daresbury Laboratory, Warrington, WA4 4AD U.K
Tel: +44-1925-603703 Fax: +44-1925-603124
E-mail: l.cranswick...@dl.ac.uk Ext: 3703 Room C14
http://www.ccp14.ac.uk