[CP2K-user] [CP2K:15270] Including a template for higher level of theory for the QMMM for biochemical systems

[Amami Haruka]

It is to make sure that the QM box is always centred around the centre of the QM atoms and the QM atoms will not move outside the QM box.


> On 1 May 2021, at 02:45, longfei guo <10751... at qq.com> wrote:
> 
> Hi
> Please forgive me if I am asking very general stupid questions.
> I have a question. Why did you use the keyword CENTER_TYPE PBC_AWARE_MAX_MINUS_MIN?  
>  
> Longfei
> 在2021年3月4日星期四 UTC+8 下午9:44:15<am... at gmail.com> 写道：
> For some reason, google group doesn’t allow me to attach any attachment from the website.
> 
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