How to estimate QMMM box dimensions

[Tianshu Jiang in Beijing]

hello Hardikar,

The dimension of QM box depends on your system, or the quantity where you 
are interested. 
You can refer the paper "An Efficient Real Space Multigrid QM/MM 
Electrostatic Coupling" written by Teodoro Laino for details.
The realization of QMMM in CP2K is based on this paper.

Best wishes !

在 2017年12月20日星期三 UTC+8下午6:06:37，Rahul Hardikar写道：
>
> Dear CP2K Users/Experts,
>
> Currently, in my QMMM setup I am maintaining box lengths same as the 
> overall systems' box lengths. I am aware that one can reduce the box size 
> for the QMMM
> box thereby reducing the cost of QM calculations. However what is not 
> clear to me is the role of electrostatics when QMMM box lengths are less 
> the the overall lengths. So my question is (a) how one can estimate the 
> QMMM box lengths and maintain the electrostatic interaction between QM and 
> MM part consistent? and (b) how can I estimate the amount of vacuum to use 
> to avoid any interaction between periodic images? I am using cubecruncher 
> to crunch out plane averaged electrostatic potential and hartree energy 
> from the corresponding cube files.  
>
> Any suggestions and/or comments will be appreciated.
>
> Best Regards,
> Rahul Hardikar
>
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