There's no need to change any of those. In sander, you just need to
define your QM region, and sander will determine the link atoms
automatically.
Gustavo.
On Monday, April 11, 2011, Shruti Koulgi <koulgi.shruti.gmail.com> wrote:
> Dear All,
> I am trying to perform the QM-MM hybrid simulations. The simulation system
> consists of tetramer and non-bonded Zn atom. I want to perform QM on certain
> residues of the tetramer. As these residues lie in the core of the protein,
> the are linked (thorugh bonds) to the residues falling under the MM
> category. How do we specify the QM-MM link pair list? How to use lnk_dis and
> lnk_atomic_no input parameters for multiple link atoms?
>
> Regards,
> Shruti Koulgi
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--
Gustavo Seabra
Professor Adjunto
Departamento de Química Fundamental
Universidade Federal de Pernambuco
Fone: +55-81-2126-7417
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Received on Mon Apr 11 2011 - 04:30:03 PDT
