[Chimera-users] Choose a specific rotamer

[Elaine Meng]

Hi Elisabeth,
If you just want to replace the current sidechain with one rotamer,  
you could do it with the command "swapaa."  To use criterion (a) least  
clashes, and if a tie (b) most H-bonds, then you would indicate that  
with the "criteria" option.  Example:

swapaa ile #0:33.a criteria ch

Description of "swapaa" and its options:
<http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/swapaa.html>

I hope this helps,
Elaine
-----
Elaine C. Meng, Ph.D.
UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab
Department of Pharmaceutical Chemistry
University of California, San Francisco

On Feb 11, 2011, at 7:56 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?
> Thanks in advance.
> Elisabeth