Some question about QM box setting in QMMM calculation

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Tianshu Jiang

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Nov 28, 2019, 3:57:08 AM11/28/19

to cp2k

Hi everyone,

I want to simulate tutorial UREA 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 ?

Matt W

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Dec 9, 2019, 9:24:23 AM12/9/19

to cp2k

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.