RE: [sdpd] Putting a molecule on a symmetry axis

["Peter Zavalij" <zavalij...@binghamton.edu>]

FOX software has no problem with handling special positions as there is no
need to put molecule in special position. When the molecule approaches
itself (is in special position or very close to it <0.5 A) the occup. factor
is modified by corresponding multiplier. This is very convenient! especially
when dealing with individual atoms or small groups like PO4. It also means
that there is nothing wrong in putting more atoms or groups than are present
in the structure (that's what we sometimes don't know). Excess of atoms or
molecules will overlap with similar ones. Of course it's better to avoid to
use too many of them. I found that this works very well at least with
extended solids.
Best wishes,

Peter

Dr. Peter Y. Zavalij
University Crystallographer
Institute for Materials Research
and Chemistry Department
Binghamton University, SUNY, Vestal Pkwy, East
Binghamton, NY 13902-6000, USA
Tel: (607)777-4298    Fax: (607)777-4623
E-mail:Peter.Zavalij...@Binghamton.edu
http://materials.binghamton.edu/zavalij
  -----Original Message-----
  From: pstephens...@notes.cc.sunysb.edu [mailto:pstephens...@notes.cc.sunysb.edu]
  Sent: Tuesday, October 14, 2003 5:18 PM
  To: sdpd...@yahoogroups.com
  Subject: Re: [sdpd] Putting a molecule on a symmetry axis



  Our program, PSSP, also has the capability of putting a molecule in a
  special position, such as a mirror plane or a rotation axis.  We gave a
  specific example in a paper at the ACA meeting last year in San Antonio.
  Interested readers can find a PDF (huge!  21 Mbytes) in the publication
  part of our web page, http://powder.physics.sunysb.edu.  I think it is
  reference #87 or so.  The software is also available elsewhere on the same
  page.  That version is suitable for the linux gcc compiler, but Bob Von
  Dreele has adapted it for Windows machines.

  I'll be happy to try to help anybody who wants to use the program.  (I'd
  better limit that, say the first dozen people, in case there's an
  unexpected surge of interest.)  One important feature of PSSP is that it
is
  open source so you can see what makes it tick, experiment with your own
  ideas for algorithms, customize input and output, etc.

  Good luck,
  Peter

  ~^~^~^~^~^~^~^~^~^~^~^~^~^~^~^~^~^~^~^~
  Peter W. Stephens, Professor
  Department of Physics & Astronomy
  State University of New York
  Stony Brook, NY 11794-3800



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