Hi,
What is the best way to render a compound as a sphere (a single c-atom)?
I am displaying a cloud of compounds at once, and I would need to
switch easily between the normal compound rendering, and the single
atom rendering. The view (3d-positions, zooming) should not change,
and the single
Hi Martin
Easy solution would be to draw a sphere, but since you want to be
able to select by mouse, I think you will have to add dummy atoms. I
guess that may be done using the data command (investigate that, I
cannot give you precise guidance).
Once you have the dummy atom, position it
Thanks, the script works now.
Hung-Pin
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Martin, this seems to work:
load $caffeine;
data append dummies|1|dummies|Xx 0 0 0|end append dummies;
select 2.1;
color translucent white;
frame all;
{atomno=1 2.1}.xyz = {1.1}.xyz;
{atomno=1 2.1}.spacefill = 4.0;
I know I have asked this before, but I still cannot figure it out:
What are the MEP units when the rainbow range is set?
I have tried eV, hartrees, but these do not match pictures usually shown
with the range of -25/+25 kcal/mol or -50/+ 50 kcal/mol.
If they are not energy, what are they?
When using Spartan, these ranges are set in kcal/mole - i.e. using Spartan to
calculate the MEP.
However, as I mentioned before, because of the seeming inconstancy of charge
units fed to Jmol by various file sources, I wonder if what the Jmol MEP
calculation produces is really a relative
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