On Thu, 2010-04-15 at 15:46 -0600, Nicolas Bock wrote: > > the script does not create symmetry mates. The "symexp" > command can create symmetry mates within a given radius (it > will not just fill up the cell). > > Maybe I just don't understand the symexp command, but how would it > help me in constructing a 2x2x2 supercell from a unit cell with atom > positions? Isn't the radius meaningless in this context since it > implies a radial cutoff, whereas a simple cubic unit cell has a cubic > cutoff? When I look at a crystal I would want the supercell > construction to get a better idea of how the bulk crystal looks like. > With small unit cells this is sometimes tricky without explicitly > constructing a supercell. Also, in the case of a triclinic unit cell, > for example, finding the correct symmetry operation for the "symexp" > command might be rather tricky.
have you tried the SuperSym plugin? http://www.pymolwiki.org/index.php/SuperSym I haven't used it myself so far but looks quite interesting. Cheers, Thomas ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ PyMOL-users mailing list (PyMOL-users@lists.sourceforge.net) Info Page: https://lists.sourceforge.net/lists/listinfo/pymol-users Archives: http://www.mail-archive.com/pymol-users@lists.sourceforge.net
