[CP2K-user] [CP2K:18096] Help for cp2k minimization QMM simulation.

[taiping zhou]

Hello,everyone.
       When I was minimizing cp2k, the distance between the normal 
histidine N and the water next to it changed from 1.0A to 0.3A, which then 
caused the simulation failure.  I have tried to add the LJ parameter of 
water molecule, and there are multiple histidine (HID or HIE) in this 
situation.  How can I solve it?

  [image: QQ图片20221127104412.png]

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