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

[pstephens...@notes.cc.sunysb.edu]

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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