Yes, I think that sums it up. The CONTACT command should handle any
promolecular needs; the ISOSURFACE command handles the cube files.
I would just add that our experimenting with the CONTACT command suggests
that using a grid of about 0.1 Angstrom separation (0.2 bohr) for the
NCIPLOT calculation is sufficient. We have Jmol setting a max of 200x200x200
for its grid on the CONTACT command, and there is no limit on the ISOSURFACE
command (except perhaps time, because Jmol doesn't actually ever create the
full grid in either of these cases).
A useful added parameter, which is made default in the CONTACT command, but
which may be useful in the ISOSURFACE command as well is:
MINSET 100
This throws out very small sets of surface.
Bob
--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
------------------------------------------------------------------------------
All the data continuously generated in your IT infrastructure contains a
definitive record of customers, application performance, security
threats, fraudulent activity and more. Splunk takes this data and makes
sense of it. Business sense. IT sense. Common sense..
http://p.sf.net/sfu/splunk-d2d-c1
_______________________________________________
Jmol-users mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/jmol-users
