[Chimera-users] choose a specific rotamer

Eric Pettersen 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.


                         Eric Pettersen
                         UCSF Computer Graphics Lab

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