I let you know; I'll get some of my students (if they do what I ask
which is not always true) to do something for my group web pages. The
"bigger" Wien2k community is only starting to use jmol, but I expect
there will be examples and I'll let you know if/when I run across
some.
On 5/23/09, Robert
that's what I figured. The key for you is to introduce enough slop in the
loadAtomDataTolerance parameter to get the job done. Since you don't have
the issue of disordered crystals, you can be quite generous there -- 0.5
Angstroms easily. In other situations people will need to have a much
tighter
I did not get back to you yesterday -- proposals.
The difference between the vibration positions in the xyz file and the
atom positions in SrTiO3.struct is "right", not a concern. More
explanation than you want. SrTiO3 is only cubic in an average sense at
room temperature; really it is dynamically
I've changed the tolerance for this and added more functionality. See
http://chemapps.stolaf.edu/jmol/docs/#loadproperty
Laurence, you will need to do something like:
set loadAtomDataTolerance 0.2
because your vib data don't match the struct file data more precisely than
that.
Bob
On Fri, Ma
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