Dear Colleague:
My group has lately been doing quantum chemistry and MD calculations
to aid experimental interpretation. We needed a good visualization
program, and wanted one that would run on PCs because that's what we
have. Leif Laaksonen (http://laaksonen.csc.fi/gopenmol/gopenmol.html)
has written a powerful (and free) program called gOpenMol that runs on
Win 95/98/NT boxes, as well as Unix workstations. The program can
work with about 20 common input formats (Gaussian, GAMESS, Mopac,
Xmol, PDB, ....). gOpenMol does lots of things, and makes very well
rendered images/animations that can be exported in a variety of
formats. It uses Tcl scripts, so it is possible to automate or extend
the program to suit your application.
One problem has been that documentation is minimal, and to help with
this, I have written a tutorial that covers the basics of gOpenMol.
This can be viewed or downloaded by clicking the "Using gOpenMol"
button at the bottom of my web page:
http://www.chem.utah.edu/chemistry/faculty/anderson/anderson.html
The tutorial demonstrates the following operations:
Visualize molecular structures in all the usual formats (stick, ball
and stick....)
Visualize MOs, densities, spin densities, etc, in a variety of formats
(contours, surface plots...)
Animate vibrations from a quantum chemistry calculation, and write out
animations as frames or movies.
Visually manipulate subgroups of atoms (e.g. subunits in a complex)
then write out geometries for further calculations (e.g. to generate
guesses for transition state geometries).
gOpenMol can do many other things, but this should get you started.
Prof. Scott L. Anderson [log in to unmask]
Chemistry Department Ph:(801)585-7289
University of Utah FAX:(801)581-8433
315 S. 1400 E. RM Dock
Salt Lake City, UT 84112-0850
http://www.chem.utah.edu/chemistry/faculty/anderson/anderson.html
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