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

Matt W mattwa... at gmail.com
Mon Dec 9 14:24:23 UTC 2019

Hello, the error in not the the molecule has left the box but that the 
molecule has separated into parts separated by more than a box (i.e. 
exploded). This probabably means some bad parameters in your setup.


On Thursday, November 28, 2019 at 8:57:08 AM UTC, Tianshu Jiang wrote:
> 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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