got it. replacing atoms with H was first deleting atoms within 1 Angstrom --
including the atom that connected it!
On Tue, Jun 15, 2010 at 5:29 PM, Otis Rothenberger osrot...@chemagic.comwrote:
Bob,
Yes my original concern was a H atom deletion. However, there is another
delete issue that
Rene found a bug in the MO readers -- specifically spherical MOs were being
read improperly, and the QChem reader was broken. I've checked in the fix
for those and am in the process of checking other readers.
Does anyone have some examples of Molden output that includes D and F
orbitals -
First part is right -- no single quotes in the Jmol JAVASCRIPT command.
(Same for MESSAGE and ECHO -- these commands either take no quotes or double
quotes because they always have.)
The message from MSIE is coming from the applet when it tries to run the
browser's eval method. Jmol first checks
I need a volunteer to help me with lipophilicity over the next couple of
days. Jmol 12.0.RC19 will have a new MLP option for isosurface. What I
need to know is:
-- What should be the default distance function? I see several -- 1/d, 1/(1
+ d), e^-d, e^(-d/2). Are there more? Are they all
Bob, I know nothing about the basis of lipophilicity ither than having seen it
a couple times in
Chime, coloring molecular surfaces.
I'll try to check tomorrow some examples in Chime and maybe in Accelrys
Discovery Studio
Visualizer too (don't remember now if it offers MLP, but might be, in
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