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:
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>"
sync * "JSpecView: load c:t.jdx"
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....
# 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
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