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 word: 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. 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
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