[CP2K-user] [CP2K:17895] Bond length constrain by bond type (atom-atom)

Jessie wang wangchuyan123 at gmail.com
Tue Oct 18 12:14:29 UTC 2022


Dear all,

I'm trying to constain bond length for the ligands of a cluster, I noticed 
that by using subsys/colvar with specifying it in 
motion/constrain/collectiv/colvar. However, there are too many bonds I need 
to constrain, is there any way to constrain the by specifying bond type? 
for example , if I hope to constrain all the C-C bond in the ligands, what 
should I do to the input files?
I'd very appreaciate if any help or suggestion provided.


Best,

Jessie

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