[CP2K-user] Some question about QM box setting in QMMM calculation

[Tianshu Jiang]

Hi everyone,

I want to simulate tutorial UREA 
<https://www.cp2k.org/exercises:2015_cecam_tutorial:urea?s[]=qmmm> using 
GPW method instead of semi-empirical method. But after 18000 steps, cp2k 
reported a problem.
*QM/MM QM atoms must be fully contained in the same image of the QM box - 
No wrapping of coordinates is allowed!*

*I  * know it is caused by the fact that QM atoms run outside QM box, but 
there is no such problem in semi-empirical setting. 
Is it supposed to add some potential to restrict the QM atoms not to escape 
QM box ?

Could anyone give some advice ? 


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