Thanks, Nico, for releasing Jmol 11.7.38. This release allows for some very
interesting new capabilities. In particular you can now use the LOAD command
to load aspects of a model without loading the whole model. For example, you
could load a PDB file, get the look you want, and then load new atom
positions. Or you could load coordinate data from one file and charge data
from another. The way it is configured now, for partial charge, temperature,
occupancy, or vibrational vector data Jmol simply correlates the data with
the atoms at the corresponding positions that match between the data in the
file and the set of selected atoms. In the case of coordinate data itself,
the coordinates are simply assigned 1-for-1 to the selected atoms.
I think there are all sorts of things one could do with this:
-- generally apply a set of data in one file to another
-- load charge data into a data format that doesn't support it.
-- rapidly change atomic coordinates
The new command simply involves putting a keyword after the the LOAD command
load VIBRATION "myvibs.xyz" 5
load PARTIALCHARGES "xxx.gamess"
load TEMPERATURE "xxx.pdb"
load OCCUPANCY "xxx.cif"
load XYZ "mycoords.xyz" 3
See http://chemapps.stolaf.edu/jmol/docs/#load and
http://chemapps.stolaf.edu/jmol/docs/examples-11/new.htm for details.
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