[Jmol-users] MEP for hydrocarbons

[lisensky <lis...@be...>]

I have a page that displays electrostatic potentials: 
http://chemistry.beloit.edu/classes/Chem117/SlideShow/slides/fuel/structure_fuels.html

However, jsmol no longer seems to be able to calculate partial charges 
for saturated hydrocarbons, i.e., the command
calculate partialcharge; isosurface vdw map MEP translucent;
works for all the examples except saturated hydrocarbons.

Any ideas what is happening? I am using jsmol 14.20.4
It appears that Calculating MMFF94 partial charges is not generating the 
charges.

George Lisensky

-- 
George Lisensky                 lis...@be...
Chemistry Department            608-363-2225
Beloit College                  fax 608-363-2052
700 College Street
Beloit, WI 53511

http://chemistry.beloit.edu/classes/lisensky