Muons act like a light isotope of hydrogen, making them an excellent probe
of free radical chemistry. Eventually I want to be able to plug in more
complicated radicals like HO* and CH3* but for now H* will works perfectly
for now. plus H* are rather easy to stick into an input file.
while 150K is a lot of points I regularly do calculations with 2k
structures on my old desktop. Additionally I have access to a
supercomputer if the number of structures gets really obscene. Also I read
on a mailing list that it is possible to adjust the "resolution" of the
isosurfaces in JMOL, although I might be mistaken about that. I would
probably put the maximum number of points at about 150k to 100k before
people would get really annoyed with me. Ideally I'd get to the a surface
with ~5-10K points on it and if need extra include the extra points while
rendering and interpolate.
The coloring and rendering portion of this idea are the least thought out
parts and I'd imagine this would be the part that would take the most
reprogramming. right now I don't have a good grasp of how the JMOL
rendering engine works but the rough plan is to create a function that
converts the energy data to a color value for each triangle/vertex and pass
that set of data to the rendering engine(which might need to be modified).
Thanks again. you've been a huge help.
Cheers Andrew
>
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