[MMTK] Re: MMTK questions

khinsen at cea.fr khinsen at cea.fr
Tue Aug 2 11:37:28 CEST 2005


On 02.08.2005, at 00:13, Matias Saavedra wrote:

> That would be useful to compare the active site
> flexibility of different proteins for example.

Indeed.

> format. But i wanted to know if i can modify that
> minimized system (from MMTK) with a single mutation
> (as you explained to me) and perform a new Normal
> Modes analysis without the need of a new minimization.
> Now i see that is not possible.

The mutation changes the interactions, so the original configuration is  
no longer at a minimum. If the mutation is minor, you may be close  
enough to a minimum to get useful result out of a normal mode analysis,  
but be prepared for some imaginary frequencies.

Konrad.
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Konrad Hinsen
Laboratoire Leon Brillouin, CEA Saclay,
91191 Gif-sur-Yvette Cedex, France
Tel.: +33-1 69 08 79 25
Fax: +33-1 69 08 82 61
E-Mail: khinsen at cea.fr
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