It's not ideal but we have been using a program called XtalDraw on windows for this, to display the different lattices
and to build up the content of the unit cell from a small molecule of 2 or 3 atoms by applying the different space group
symmetries. The students can edit the coordinates file (not pdb format unfortunately) to change the symmetry and see
what happens in a hexagonal lattice as p1 goes to p3, p6, p6(1) etc. I put figures made starting with a screenshot of
xtaldraw, and some of the simple coordinates files we used (plain text)
in http://sb20.lbl.gov/berry/xtaldraw/ . The figures look 2D because in projection, but the lattice is actually 3D,
rotatable by mouse or arrow keys.
In principle I guess the same thing could be done with O or coot generating symmetry mates within a sphere, and using
real pdb files.
Chen Zhao wrote:
Dear all,
I have been trying to search for some softwares/applications that can display the crystal
space group "lattice" based on
the input of cell dimension and space group. Ideally, it can also apply the
arbitrary symmetry operation to a molecule
with given orientation and position in the unit cell. It would be perfect if it
can output a PDB file. Does anybody
heard of something like that?
I know it might not be too hard to be realized with a script simply modifying
the coordinates, but unluckily I am not a
programmer. And actually, even some simple PDB files of different space group,
in which molecules are represented as
dots, would be very helpful.
Thank you so much!
Sincerely,
Chen Zhao
