[Chimera-users] choose a specific rotamer

[Eric Pettersen]

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

                         Eric Pettersen
                         UCSF Computer Graphics Lab
                         http://www.cgl.ucsf.edu


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