On Wed, Oct 22, 2014 at 9:25 AM, Mayami Juma <[email protected]>
wrote:
> Hi,
> Please advise me on the following:
> Can CENTROID work with MODELS?
>
Not an answerable question. Everything in Jmol is a "model".
> I have a file.xyz that contains 180 models where each is associated with a
> phonon vibration. How can I view a complete molecules for each model i.e.
> how I can view the vibrations of complete molecules for a certain model .
> I can view each model (using :load model ~) which shows a fragment of
> molecules and not complete.
>
> How I can get CENTROID or PACKED CENTROID to work for a certain model in a
> file.xyz that have several models?
>
XYZ files do not have unit cell information, so you must provide that
yourself using the SPACEGROUP and UNITCELL parameters to the LOAD command.
(See documentation http://chemapps.stolaf.edu/jmol/docs)
Does each of the 180 models represent a different phonon mode, with
vibrational vectors along with XYZ coordinates for each atom?
Bob Hanson
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