[gmx-users] qmmm linking atom

[Pradip Biswas]

Which QM method in Gromacs are you using?

On Tue, May 10, 2011 at 5:41 PM, Yao Yao <yao0o at ymail.com> 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?
>
> Thanks,
>
> Yao
>
>
>
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-- 
P. K. Biswas, PhD
Laboratory of Biomolecular Modeling and Simulation
Assistant Professor, & Interim Chair
Department of Physics,
Tougaloo College
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