Subject: powder pattern calc (Summary)

From: Rick Venable <[email-masked]>
Date: Thu, 25 Sep 1997 19:38:55 -0400 (EDT)

Here's the promised summary on calculating powder patterns from atomic 
coordinates:

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It may well be more complicated than you need, but you should certainly
check out GSAS at

http://strider.lansce.lanl.gov/mlnsc/gsas/

Not given out as source, but supplied for a number of platforms

     OpenVMS/VAX
     OpenVMS/Alpha
     SG Irix
     Ultrix
     HPUX
     DOS

and computationally as solid as a rock !

Kenneth Shankland <[email-masked]>
Rutherford Appleton Lab

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Look for George Sheldrick's program SHELXTL, there is a program within
this package XPOW that does exactly what you want. 

EWA SKRZYPCZAK-JANKUN <[email-masked]>

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You might look at the following link to a programming suite maintained
at the Daresbury synchrotron site in the UK (I haven't used this
particular program but thir collections tend to be good and are free)
http://www.dl.ac.uk/CCP/CCP14/

Another useful tool is a crystallography softeware search tool available at
 
http://www.lmcp.jussieu.fr/cgi-bin/iucr_search.pl  

If you want to work with polymers etc then you might want to consider
Rietveld  type programs which allow you to build in crystallite size,
preferred orientatron and other effects that you encounter with
imperfectly crystalline materials.

Dr. William T. Winter                  Phone: (315)470-6876
315 Baker Lab                          FAX:   (315)470-6856
SUNY-ESF                               Internet: [email-masked]
Syracuse, NY 13210-2786                URL     http://www-chem.esf.edu

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Try Lazy Pulverix, of which you may obtain the Fortran source :
       ftp://ftp.ill.fr/pub/dif/lazy/lazy.FAQ

Try also Powder Cell 1.8 for DOS 
      ftp://ftp.fu-berlin.de/pub/pc/science/chemistry

Rietveld softwares are not only able to refine structures, they may
also prepare drawings of purely calculated patterns. For a list see :

   http://www.unige.ch/crystal/stxnews/riet/faq/progs/riet-pc.htm

I recommend FULLPROF among other possibilities.

Armel Le Bail <[email-masked]>, Laboratoire des Fluorures, 
CNRS UPRES-A 6010 Faculte des Sciences, Universite du Maine,
F-72085 Le Mans Cedex 9, France

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--
Rick Venable                  =====\     |=|    "Eschew Obfuscation"
FDA/CBER Biophysics Lab       |____/     |=|
Bethesda, MD  U.S.A.          |   \    / |=|  ( Not an official statement or
[email-masked]  |    \  /  |=|    position of the FDA; for that,
http://nmr1.cber.nih.gov/           \/   |=|    see   http://www.fda.gov  )