[CP2K-user] [CP2K:16311] How to fix O-H bond

Junbo Lu lujunbo15 at gmail.com
Sat Nov 27 15:54:43 UTC 2021


Hello everyone,
  I need to fix the O-H bond for my system. I have searched the previous 
post. It seems that we just need to write such entry in MOTION section:
   &CONSTRAINT
    &HBONDS
    &END HBONDS
  &END CONSTRAINT
   Do we need to set other parameters? Could anyone give a help? I would be 
very appreciated!
   With my best regards,
  Junbo

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