Thanks, Nico, for releasing Jmol 12.2.16 and 12.3.16. Just a few bugs, but
worth getting out:
New features are in relation to JSpecView, and much work the past few weeks
has been in relation to integrating that with Jmol and fixing old bugs of
various sorts. The interface seems to be working reasonably well now.
Basically, from the Jmol application, you can enter:
sync ON
and if a file is loaded of a new extended JCAMP-DX type, then Jmol will
display models, and JSpecView will display corresponding spectra. More on
this as it evolves. You can also feed JSpecView commands using
sync * "JSpecView: <commands here>"
for example
sync * "JSpecView: load c:t.jdx"
or
sync * "JSpecView: spectrumNumber 3"
Also, PDB files in 12.3 now can be loaded with the filter "TLS" which loads
translation/libration/screw information. This information can be looked at
in a number of ways, including ellipsoids. In this case, there are two sets
of ellipsoids:
ellipsoids OFF; ellipsoid SET 1; ellipsoids ON # ANISOU records in the
PDB file
ellipsoids OFF; ellipsoid SET 2; ellipsoids ON # TLS-derived anisotropic
parameters
If both of these are present in a file, they should be identical (or nearly
so?) Still perfecting that...
Just a few bugs....
#version=12.2.16/12.3.16
# bug fix: GAMESS-US reader error reading NBOs
# bug fix: print [2, 3, 4].mul([3,4,5]) fails
# bug fix: missing ANISOU records cause file-read error in PDB files
--
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
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