[CP2K-user] [CP2K:19216] Weird bond stretches and atom displacement during QMMMMD run on metalloenzyme

[Parth Rathee]

Hello,

I am trying to run a QM/MM/MD simulation on a metalloenzyme containing Zinc 
and a substrate. After about 3000 fs of simulation time, the aspartate 
seems to show a weird displacement in atoms.

I have tried changing both colvar constraints and QM box sizes to test if 
they are causing the error, but the error keeps popping up. Is it a problem 
of the quadratic walls and K under &WALLS?

Any guidance is appreciated.

attached screenshots and Monitor file. 

Regards
Parth Rathee

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