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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Received on Mon Apr 11 2011 - 02:30:03 PDT
