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[sdpd] EXPO2013 and SIR2011
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- Subject: [sdpd] EXPO2013 and SIR2011
- From: armel.le_bail...@univ-lemans.fr
- Date: Fri, 17 May 2013 13:55:08 +0200
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<p>Dear SDPD Subscribers,<br>
<br>
We would like to inform you that:<br>
* EXPO2013, the updated version of EXPO package is now available. <br>
EXPO2013 is able to solve crystal structures by powder diffraction <br>
data by using reciprocal as well as direct space methods. It is able <br>
to carry out the full pathway of the solution process, from indexing <br>
to Rietveld refinement. With respect to the previous version, <br>
EXPO2013 has been enriched with new powerful computing tools: e.g. <br>
the covariance principle based completion method (COVMAP) for <br>
structure model optimization; the RAndom Model based Method (RAMM) <br>
and the Hybrid Big Bang-Big Crunch approach for structure solution in <br>
reciprocal and direct space, respectively. The graphical interface <br>
has been improved making the program very user friendly (see later <br>
for EXPO2013 download);<br>
* SIR2011 is the latest program of the SIR suite. It can solve ab <br>
initio crystal structures of small- and medium-size molecules, as <br>
well as protein structures, using X-ray or electron single crystal <br>
diffraction data. Several new abilities have been implemented: e.g. a <br>
new phasing method (VLD), simulated annealing techniques to exploit <br>
prior knowledge of the molecular geometry, molecular replacement <br>
methods for solving proteins, including a pipeline useful to <br>
automatically refine and complete the structure. The graphical <br>
interface has been further improved and allows the straightforward <br>
use of the program even in difficult cases.<br>
* The Institute of Crystallography (IC)-CNR is planning a <br>
workshop to be held in Bari (Italy) (approximately in May 2014), <br>
devoted to the use of the two packages EXPO2013 and the latest <br>
version of SIR2011. The workshop will include theoretical and <br>
practical sessions. In particular, the participant will have the <br>
opportunity to personally use EXPO2013 and/or SIR2011 under the <br>
supervision of the authors.<br>
If you are interested in participating to the workshop (registration <br>
fee 100 euros including attendance to the workshop and coffee breaks) <br>
please link to <br>
<<a href="http://www.ba.ic.cnr.it/content/workshop-2014">http://www.ba.ic.cnr.it/content/workshop-2014</a>><a href="http://www.ba.ic.cnr.it/content/workshop-2014">http://www.ba.ic.cnr.it/content/workshop-2014</a> <br>
and/or write an e-mail message to <br>
<mailto:<a href="mailto:workshop2014%40ic.cnr.it">workshop2014...@ic.cnr.it</a>?subject=EXPO2013 and SIR2011 <br>
Workshop><a href="mailto:workshop2014%40ic.cnr.it">workshop2014...@ic.cnr.it</a> where you specify if you are <br>
interested in EXPO2013 (powder solution) or SIR2011 (single crystal <br>
solution) or both and eventually provide additional information. In <br>
this way you will be included in the list of possible participants <br>
and you will be updated on the workshop details. Please, do not <br>
hesitate to contact us for any question and/or suggestion.<br>
<br>
EXPO2013 and SIR2011 DOWNLOAD:<br>
EXPO2013 and SIR2011 are available at <br>
<<a href="http://www.ba.ic.cnr.it/content/expo-downloads">http://www.ba.ic.cnr.it/content/expo-downloads</a>><a href="http://www.ba.ic.cnr.it/content/expo-downloads">http://www.ba.ic.cnr.it/content/expo-downloads</a> <br>
and at <br>
<<a href="http://www.ba.ic.cnr.it/content/il-milionesir-downloads">http://www.ba.ic.cnr.it/content/il-milionesir-downloads</a>><a href="http://www.ba.ic.cnr.it/content/il-milionesir-downloads,">http://www.ba.ic.cnr.it/content/il-milionesir-downloads,</a> <br>
respectively; the software is free for academic and non-profit <br>
research institutions. The installation instructions and the user <br>
manual are accessible via the web, documentation about the program <br>
itself and on the usage of the graphical interface is provided in <br>
HTML and PDF formats.<br>
<br>
Best regards The EXPO and SIR Teams <br>
<br>
[Non-text portions of this message have been removed]<br>
<br>
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