[MMTK] setting the value of chi

Konrad Hinsen research at khinsen.fastmail.net
Mon Mar 7 07:15:56 UTC 2011

On 6 Mar 2011, at 21:45, Geoff Rollins wrote:

> In the following code snippet, I repeatedly change the value of chi  
> to one of three possible values for a chosen residue. I was  
> surprised to see that changing chi seems to jitter the backbone. I  
> expected that changing chi would alter the sidechain, leaving the  
> backbone fixed. I'm wondering if there's something wrong, either in  
> my code or in the way that I'm thinking about this. I'm using MMTK  
> 2.7.3.

Any change of internal coordinates is done such that the center of  
mass of the molecule does not move. In practice that means that all  
atoms move.

Konrad Hinsen
Centre de Biophysique Moléculaire, CNRS Orléans
Synchrotron Soleil - Division Expériences
Saint Aubin - BP 48
91192 Gif sur Yvette Cedex, France
Tel. +33-1 69 35 97 15
E-Mail: research at  khinsen dot fastmail dot net

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