[CP2K-user] Error regarding QM/MM QM atoms must be fully contained in the same image of the QM box - No wrapping of coordinates is allowed

[Yingchun Zhang]

The QM box should be large enough to contain your QM part during the 
simulation, if your QM part is part of a crystal, just increase your QM 
box, if your QM part can diffuse through your simulation, you can set your 
QM box the same with your MM box or use WALLS, or use ABF-QM/MM
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