I have encountered a problem working with jvxl and zip files.
I have a big spartan file of cholesterol (cholesterol.spartan) with all
MOs calculated. For a web application, I need just charges (for dipole
vector and MEP) and the HOMO and LUMO surfaces.
In Jmol (Java) app I have written separate HOMO.jvxl and LUMO.jvxl file
using
mo HOMO (with spartan file loaded)
write MO "HOMO.jvxl"
and the analogous file for the LUMO.
I have saved the spartan file as cholesterol.mol2 (to preserve partial
charge info).
I have zipped the three files into a zipped folder "cholesterol.zip"
I have tested it in the Java app, for example:
load "cholesterol.zip|cholesterol.mol2";
dipole molecular
or
load "cholesterol.zip|HOMO.jvxl";
isosurface "cholesterol.zip|HOMO.jvxl"; isosurface mesh nofill
It worked as expected.
None of the files (zipped folder or jvxl files are read by JSmol (including
here: http://chemapps.stolaf.edu/jmol/jsmol/test2.htm)
I am doing something wrong?
Thanks,
PM
P.S. I did not include zipped folder (to avoid issues with the list server),
but I can e-mail it if needed for inspection
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