hi tom ...
The different copies could be written to separate files with names based on which unit cell and symmetry operator was used.
i think that sounds like a good solution. thanks, brady ----- Original Message ----- From: "Thomas Goddard" <goddard@cgl.ucsf.edu> To: <bradyb@u.washington.edu> Cc: <goddard@cgl.ucsf.edu> Sent: Thursday, January 11, 2007 8:06 PM Subject: Re: Fwd: chimera to rebuild crystal
Hi Brady,
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.
Tom