Which QM method in Gromacs are you using?
On Tue, May 10, 2011 at 5:41 PM, 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 at
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-M
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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