Dear all,
I got several questions to ask
1) I was wondering whether is possible or not to re-set the origin of the
unitcell. The command set unitcell {1/2 1/2 1/2 } do that. Apparently is just a
graphical nice feature.In fact, I noticed that whenever I operate an expansion
of the cell with the command load '' { 2 1 1 } the cell origin is always set
to 0 0 0. How come ? Is it possible to fix the origin of the cell. This
becomes particularly useful when user want to change periodical properties of
crystals.
2) I also noticed a possible bug when I use PACKED on 2D slab periodic
structure, the structure becomes flat loosing all the Z coordinates. I didn't
try the case od polymer but I suspect is the same.
3) Is in Jmol any way to select many atoms in one shot ! It would be nice
having a sort of 2D, 3D graphic selectors. The possibility of drawing line,
circle and sphere into Jmol to select many atoms contemporaneously would be
rather useful. This is especially true when the user want for instance remove
atoms located in the same area or refine a structure before creating a
snapshot. Secondly the numerical selection available in Jmol is only useful
when atom are grouped forming sequence. This is not always the case.
4) Bob the Z-matrix functions you kindly sent me doesn't work for crystals and
surfaces. To be precise it works but loosing entirely the structure
periodicity.Have a try
Thanks a lot, Piero
--
Please consider the environment before printing this e-mail.
Pieremanuele Canepa
Room 104
Functional Material Group
School of Physical Sciences, Ingram Building,
University of Kent, Canterbury, Kent,
CT2 7NH
United Kingdom
e-mail: [email protected]
mobile: +44 (0) 7772-9756456
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