James, if you don't know about this, I think you will be interested. Jmol
is very powerful in this regard, and not many people have experimented with
it.
Jmol can take any standard Cartesian coordinate model and load it into a
unit cell of the user's specification, including space group symmetry and
cell dimensions. Space groups can be actual known space groups or just
lists of Jones-Faithful operators of your choice. The model, given a
reasonable cell, will not be distorted. This is a simple set of parameters
on the LOAD command.
For example, one could do this:
load $cholesterol {1 1 1} centroid spacegroup "P-1" unitcell {20 10 10 90
90 90} offset {3 3 3}
Take a look there in the documentation on that and let me know if that is
not what you are talking about.
Bob
On Tue, Jun 12, 2012 at 5:14 PM, Angel Herráez <[email protected]> wrote:
> James,
>
> > I also want to know if its possible to import and display unit cell
> data, on non-crystal molecule
> > formats. The goal is for the user to create a unit cell around a
> molecule (designed in Modelkit for
> > example) by inputting A,B,C,alpha,beta,gamma data.
>
> I'm no expert and not sure what features of "cell" you are interested on,
> but if
> you just want the shape or box, at least you could generate it using "draw"
> command from your geometric cell data.
>
>
>
>
>
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--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
Chair, Chemistry Department
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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