Bob,
I don’t have your original note, so I have to put this in a new chain.
I’m working on tidying up model kit code, so I’ll try to do some testing as I
do this. One thing jumped out immediately:
select *;calculate partialcharge;isosurface resolution 0 vdw color range -.07
.07 map mep translucent;echo
produces this error:
script ERROR: No partial charges were read from the file; Jmol needs these to
render the MEP data.
----
isosurface resolution 0 vanderWaals color range -0.07 0.07 mapProperty
>> mep << translucent
It appears to be limited to hydrocarbons, so I guess its the MMFF94 assignment
of zero to all atoms. A work around is possible, but I know you don’t like work
arounds.
Otis
--
Otis Rothenberger
[email protected]
http://chemagic.com
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