[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.
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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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