[gmx-users] qmmm linking atom
Mark.Abraham at anu.edu.au
Wed May 11 05:10:16 CEST 2011
On 05/11/2011 08:41 AM, Yao Yao wrote:
> Hi gmxers,
> I am just wondering how to give a linking atom's coordinates in a qmmm
> calculation generally.
> Would it be normal to take an arithmetic average of two neighboring
> qmmm-layer-bonding atoms' coordinates?
Shouldn't this be addressed in the QM-MM documentation or literature? An
unweighted arithmetic average sounds like nonsense.
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