[MMTK] Two proteins in a universe

konrad.hinsen@laposte.net konrad.hinsen at laposte.net
Thu Feb 23 19:18:04 CET 2006

On Feb 23, 2006, at 16:58, vanitha at cs.wisc.edu wrote:

> If I add two proteins to a universe, can I get the configurations  
> and the
> gradients of the two separately and update them separately if  
> required? My
> goal is to miminize the energy of the complex in a space other than  
> the
> cartesian co-ordinates. Can I eventually write the complex out to a  
> single
> PDB file?

A configuration object is always for a whole universe. However, you  
can access and modify the configuration atom by atom if you want, so  
nothing stops you from handling the two proteins in the universe  
separately. And if you write the whole universe to a PDB file, you  
will obviously get both proteins in it.

Konrad Hinsen
Laboratoire Léon 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: konrad.hinsen at cea.fr

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