Bob,
The load filter picking up the ESP charges rather than the Mulliken
charges works quite well.
Jmol 12.1.10_dev, however, seems to bring with it a change in mep
display. We're loading the cyclohexadienyl cation, and in 12.1.7, I
could light it up red through blue (explained below) with:
isosurface color range all resolution 6 solvent map mep translucent
With the above script does not paint red through blue any longer.
I actually like what the above code produces (blue through yellow), and
understandably it took the ESP charges to make this point. It's a
cation, and the above surface rendering code makes the EAS direction
point we want to make, while at the same time declaring that it's a dang
cation. BUT my partner in this project wants the surface painting to
look "just like Spartan!" - all colors (roygb) over max min of the cation.
The above Jmol code accomplished this in 12.1.7 - not so in 12.1.10_dev.
I've also tried the following in 12.1.10_dev with no success:
var x={*}.partialCharge.min;var y={*}.partialCharge.max;isosurface color
range @x @y colorscheme "roygb" resolution 6 solvent map mep translucent
var x={*}.partialCharge.min;var y={*}.partialCharge.max;isosurface color
range all colorscheme "roygb" resolution 6 solvent map mep translucent
var x={*}.partialCharge.min;var y={*}.partialCharge.max;isosurface color
range @x @y colorscheme "roygb" resolution 6 solvent map mep translucent
It gives the same chemically reasonable rendering - i.e. not "just like
Spartan." Is there any way to still get the full color range affect in
12.1.10_dev?
Otis
--
Otis Rothenberger
chemagic.com
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