[Chimera-users] Fwd: chimera to rebuild crystal
goddard at cgl.ucsf.edu
Thu Jan 11 20:06:18 PST 2007
Ok, that helps. Might be easiest to not open all those copies of
the PDB asym unit in Chimera but instead open one and then use Chimera
routines to output many transformed copies. Would you want all the
copies in a single PDB file? That presents the problem that you'll
have many copies with the same chain ID's and residue numbers and how
will you know which unit cell and symmetry each atom belongs to.
Maybe that isn't needed for your statistics? Do the statistics
involve interface interactions? Also you may exceed the PDB format
100,000 atom limit (serial number can only be 5 digits) if they all go
in one file. The different copies could be written to separate files
with names based on which unit cell and symmetry operator was used.
If I know exactly what you need I might be able to send a script
your way tomorrow.
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