On 5/19/2013 12:25 PM, Otis Rothenberger wrote:
Chen,
The menu command is:
isosurface delete resolution 0 molecular map MEP translucent
This hides an important issue that I don't fully understand because of
seemingly inconsistent charge units in various files. The issue is the
charge range of painted colors. The above uses a default range that I
don't know. Angel, do you know the default? By trial and error, I
settled on the following:
isosurface resolution 0 molecular color range -.07 .07 map mep translucent
Otis
BTW: what are the units for MEP? What is " -0.07" in the example
above? Is that number for potential energy? Or just Q/distance? (Q in
what units, distance in what units)? Or something else?
PM
--
Otis Rothenberger
[email protected] <mailto:[email protected]>
http://chemagic.com
On May 19, 2013, at 11:49 AM, Angel Herráez wrote:
Hello Chen
You can try enetering this in the script console just after you use
the menu option:
show isosurface
amongst the long text displayed, there is a section entitled
<jvxlIsosurfaceState>
which has the script that will render the isosurface you have.
As for getting a color, you can include the color definition in your
isosurface script, but sometimes that is a little tricky, and it is
always safe and easy to apply color in a second command, like e.g.
isosurface mysurf1 molecular;
color $mysurf1 translucent** green;
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from a single console and one unified framework. Download a free trial.
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