Re: [Jmol-users] Report on Partial Charge Load Filter and Related Question

[Robert H. <ha...@st...>]

It's a bug in the color encoder for both 12.0 and 12.1. I'll take a look at
it.








On Mon, Sep 6, 2010 at 9:35 AM, Otis Rothenberger <osr...@ch...>wrote:

>  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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-- 
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107


If nature does not answer first what we want,
it is better to take what answer we get.

-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900