[MMTK] Using MMTK

khinsen at cea.fr khinsen at cea.fr
Wed Jul 20 09:46:11 CEST 2005


On 19.07.2005, at 17:45, Matias Saavedra wrote:

> Specifically, i would ike to know how to remove
> selected atoms from the protein (to transform residues
> into simple glycins)... and also how to add new atoms
> (like a Cbeta to transform a glycin into an alanin).

You cannot add or remove atoms from a group (or, more precisely, it's  
too messy to be worth the effort), but you can replace a residue by  
another one. That is how my mutation code example works. With MMTK 2.5,  
you can also use the new facilities for building groups from scratch,  
but you don't seem to need this as you only work with standard amino  
acids.

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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