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[sdpd] Fwd: TRY: A computer program for crystal structure analysis and refinement
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<p>Dear colleagues,<br>
<br>
I am presently studying methods for solving structures through<br>
random search and genetic algorithms. The aim is to solve, always<br>
using internal coordinates, molecular or polymeric structures of<br>
known connectivity, using few data (also fiber data!) at low<br>
resolution (less than say 1.5-2.0 A). The major interest is in<br>
powder diffraction, but also single-crystal problems, suffering<br>
of scarce resolution, can be undertaken with this approach.<br>
<br>
If you have studied such problems, without success with traditional<br>
approaches (direct methods, Patterson, etc.), maybe that this<br>
innovative approach can run well. I am very interested in establishing<br>
collaborations, not for producing articles, but only for improving<br>
the method and the program.<br>
<br>
There are not definite upper limits. Studies done on structures<br>
already known gave good result up to 50-60 independent non H atoms,<br>
with a lot of conformational freedom, always using low resolution<br>
data. Paradoxically intricated and flexible molecules are more<br>
promising than simple and rigid molecules. I am tempted to undertake<br>
larger problems. The true limit is not the number of atom but the<br>
number of free torsion angles. 30-40 torsion angles do not scare me<br>
too much.<br>
<br>
Program information is available on J. Chem. Info. Model. 2007,<br>
2263-2265, in J. Appl. Crystallogr. 2007, 1044-1049 and at the<br>
web address <a href="http://www.theochem.unisa.it/try.html";>http://www.theochem<wbr>.unisa.it/<wbr>try.html</a><br>
Random-search and genetic algorithms are however not yet published;<br>
a paper, based on known structures, is in preparation.<br>
<br>
If you think this message of interest, write me please. Data as .fcf<br>
files are welcomed. Of course lattice constants and symmetry are<br>
needed. If molecular connectivity is uncertain, but there are few<br>
alternatives only, the route is even practicable.<br>
<br>
With the best wishes<br>
<br>
Attilio Immirzi<br>
University of Salerno Italy<br>
e-mail: <a href="mailto:a.immirzi%40unisa.it";>a.immirzi...@unisa.<wbr>it</a><br>
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