[gmx-users] qmmm linking atom

[Mark Abraham]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110511/dbf0a7e0/attachment.html>