l.cranswick at dl.ac.uk
Sat Jun 5 20:53:04 EST 1999
In article <3757F0A6.CDEDBD34 at nwu.edu> "L. D. Marks" <L-marks at nwu.edu> writes:
>I am looking for a program that will give me good (publication)
>quality plots of the charge density given (either) F(h,k,l) or
>p(x,y,z) values. Any suggestions?
>L. D. Marks
>Department of Materials Science and Engineering
>Northwestern University, Evanston, IL. USA
>mailto:L-marks at nwu.edu http://www.numis.nwu.edu
I would also be interested in hearing of freestanding
software to generate and view electron density contour maps
as there seem to be a lack of these around the place.
However, assuming I haven't misread the question:
The following is optimised for small molecule crystallography
and powder diffraction but they may be suitable for what you need:
WinGX single crystal suite for Windows by Louis Farrugia has a good GUI
based Electron Density Contour Map Generator and Viewer that can
be accessed by having a Shelx HKL (to generate an FCF file using
the LIST 3 command in Shelx) and INS structure file.
Some runthroughs showing how this works is at:
(There is an Edit-copy function that copies the map into the
Windows clipboard - "Display, Copy to Clipboard")
Another option could be the Fourier Map Generator and Viewer in
Platon for UNIX by Ton Spek (requires appropriate Shelx input
GSAS Rietveld Refinement software by Bob von Dreele (DOS/UNIX) (which can also
handle single crystal data), also has a very good Fourier Map Viewer and Generator.
It can reputedly also output the complete 3D electron density contour map in
VRML (have not tried this myself).
Lachlan M. D. Cranswick
Collaborative Computational Project No 14 (CCP14)
for Single Crystal and Powder Diffraction
Daresbury Laboratory, Warrington, WA4 4AD U.K
Tel: +44-1925-603703 Fax: +44-1925-603124
E-mail: l.cranswick at dl.ac.uk Ext: 3703 Room C14
NEW CCP14 Web Domain (Under heavy construction):
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