[Chimera-users] choose a specific rotamer
pett at cgl.ucsf.edu
Tue Feb 15 14:03:31 PST 2011
On Feb 11, 2011, at 7:54 AM, Elisabeth Ortega wrote:
> Hi all,
> I'm trying to do a script to display the "best" rotamer of all the
> rotamers that the funcion getRotamers give to me. I use the function
> useRotamers to display them but now I only want to display the
> rotamer with the less number of clashes and the highest number of h-
> bonds. I know that getRotamers return to us a list with all the
> rotamers of an aminoacid sorted by probability but I don't have any
> idea about how display only one of the rotamers. Anyone know how I
> can do it?
It depends. If it's your code deciding which rotamer to use, you can
call useRotamer with a list of "rotamers" that contains just the one
rotamer you want. If you want Chimera to do the work of screening by
number of h-bonds and clashes, use the useBestRotamers function. It's
the function that implements the swapaa command. The arguments for
the function are documented in the function itself.
UCSF Computer Graphics Lab
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