[gmx-users] qmmm linking atom
biswas.pk at gmail.com
Sat May 14 06:03:10 CEST 2011
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?
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P. K. Biswas, PhD
Laboratory of Biomolecular Modeling and Simulation
Assistant Professor, & Interim Chair
Department of Physics,
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