Thank you all for your helps, It seems that either COOT with modified PDB file or PDBSET is able to do most of the tricks for me. And thank Edward for sharing you useful files! I have to do a little bit more homework on xtaldraw though.
Chen On Thu, Aug 1, 2013 at 9:17 AM, Edward A. Berry <ber...@upstate.edu> wrote: > 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/<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 >> >
