[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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