Thanks very much, guys. What Bob mentioned (color range all) solved my
problems. The thing is a unified color span is hard to define. If the range
is to large, the coloring would be hard to discriminate the compound with
slight partial charge differences. Range all is exactly what I want, which
magnify the differences.
Cheers,
_________________________________
Wenhan Chen
School of Chemistry and Molecular Biosciences
The University of Queensland
2013/5/20 Robert Hanson <[email protected]>
> I believe the default range is -0.1 to 0.1 for isosurface MEP:
>
> $ load $caffeine
> $ calculate partialCharge
> $ isosurface molecular map mep
> isosurface1 created with cutoff=0.0; isosurface count: 1
> isosurface full data range -0.15802732 to 0.11532727 with color scheme
> spanning -0.1 to 0.1
>
> The default range is defined so that different models are comparable. But
> you can set that to anything you want:
>
> $ isosurface molecular color range -0.3 0.3 map mep
> isosurface full data range -0.15802732 to 0.11532727 with color scheme
> spanning -0.3 to 0.3
>
> But your problem, Wenhan Chen, is that the menu uses instead:
>
> isosurface delete resolution 0 vdw color range all map MEP translucent;
>
> and the "range all" is causing the inconsistency. I'll add a new menu item
> for that.
>
> Bob
>
>
>
>
>
> On Mon, May 20, 2013 at 2:18 AM, Angel Herráez <[email protected]>wrote:
>
>> > >>> using cmd : show isosurface
>> > I am a able to get the default parameters for the color range setting,
>>
>> No. What you get is the parameters for the last isosurface generated (ie
>> the
>> one you get with the menu, if you used that). It is called isosurface1
>> because
>> the menu does not assign a name to it.
>>
>> Try to use the menu and then the command, to see what comes. It's still
>> possible that the color is not specified in that command.
>>
>>
>>
>>
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>
>
>
> --
> Robert M. Hanson
> Larson-Anderson Professor of Chemistry
> Chair, Chemistry Department
> St. Olaf College
> Northfield, MN
> http://www.stolaf.edu/people/hansonr
>
>
> 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
>
>
>
> ------------------------------------------------------------------------------
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> security visibility with the essential security capabilities. Easily and
> efficiently configure, manage, and operate all of your security controls
> from a single console and one unified framework. Download a free trial.
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