[Chimera-users] Fwd: chimera to rebuild crystal
bradyb at u.washington.edu
Thu Jan 11 20:19:39 PST 2007
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.
----- Original Message -----
From: "Thomas Goddard" <goddard at cgl.ucsf.edu>
To: <bradyb at u.washington.edu>
Cc: <goddard at 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.
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