QM/MM: MM box inside the QM box.

[Shawn Yang]

Please, you can just give me a reply based on your experience, say like: 
possible (or impossible).



On Monday, September 26, 2016 at 4:31:34 PM UTC+1, Shawn Yang wrote:
>
> Hi all,
>
> I am planning to design a calculation that has QM water box outside and MM 
> molecules inside. 
>
> However, in this case, the cell size in both &QMMM and &SUBSYS sections 
> will be same... So I don't know how to point out the size of my MM box. 
>
> Could you please tell me is it possible to set up simulations like this? 
> If so can I do the PBC?
>
> Many thanks for your help!
>
> Best,
> Shawn
>
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