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.
Mark
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