[sdpd] Re: Endeavour 0.9.1 applied to SDPDRR sample 1

[Armel Le Bail <armel... @fluo.univ-lemans.fr>]

Zhu Jianghai wrote:
>    I am very interested in this. I will try it. I want to know more about
>Simulated Annealing and Pareto-optimization. Where can I find some 
>papers on these theroies?

About Pareto : 265 papers are listed at UnCover Web and 843 
papers are suggested when using the "simulated annealing"
keywords.
            http://uncweb.carl.org/

At INIST-CNRS, 117 papers are found with "pareto" in the title
and 545 papers with "simulated annealing"
          http://www.inist.fr/

No paper combining the 3 keywords was found. You may
consider to wait for a paper submitted by Putz et al. to
J. Appl. Cryst., announced as giving a detailed description.

Concerning SDPD, the review paper which writes may be 
the more about Monte Carlo could be :
Crystal structure determination from powder diffraction data ? 
Harris KDM. Tremayne M. 
Chemistry of Materials. 8 (1996) 2554-2570. 

And many are available at the SDPD Database, for instance
in the special methods Web page :
      http://www.cristal.org/iniref/spemeth.html

Searching by keywords among experimental cases at :
     http://www.cristal.org/cgi-bin/iniref.pl
gives 3 papers with "simulated annealing" and 9 papers
with "Monte Carlo", one paper with "global optimization". 

Note that, there is no way to enter a constrained molecule
into Endeavour 0.9.1, and that any problem is treated in P1
space group, up to now. Many unavailable or commercial
software can do better, in principle, although none solved
the SDPD Round Robin sample 1 structure in due time, nor
after the deadline.

Best wishes

Armel Le Bail - Universite du Maine, Laboratoire des Fluorures,
CNRS ESA 6010, Av. O. Messiaen, 72085 Le Mans Cedex 9, France
http://www.cristal.org/