This script works, and it does paint the colors rygb over the range -.07 to
0.7, whatever that means! I intend no sarcasm with the ! mark. I've used these
values for several years. I just don't know what the actual numbers mean in
charge units. They just work. I arrived at them by trial and error:
isosurface resolution 0 molecular color range -.07 .07 map mep translucent
Try it yourself on the following page:
http://chemagic.com/JSmolVMK.htm
Using the default model (already has charges), paste the above code in the
script text box and press ENTER. Play with the -.07 .07 range number2, and
you'll see the affect of these numbers on the MEP.
I should point out that the following works also. The ALL sets the min/max
based on the min/max in the model. One problem with this approach is that there
is not cross model absolute (as with -0.07 0.07). Hence the use of ALL lights
up ethane, ethene, and ethyne like a Christmas tree - full range of red to blue
in each molecule. By setting an absolute range, you can get meaningful cross
model MEP comparisons.
isosurface resolution 0 molecular color range all map mep translucent
Otis
--
Otis Rothenberger
[email protected]
http://chemagic.com
On May 19, 2013, at 8:36 PM, 陈文瀚 wrote:
> Actually, it doesn't matter much how the color range is determined though
> confounding. If there is a method, it should be able to invoked, is it?
> >>> using cmd : show isosurface
> I am a able to get the default parameters for the color range setting, but it
> doesn't really solve my question since the isosurface1(the parameters) is
> only calculated once the menu "electrostatic surface" is called. What I want
> is to replace menu click.
>
>
>
>
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