[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
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/996dde91-c802-45f8-950a-f91f4d6dd894n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20221018/bb33bb95/attachment.htm>
More information about the CP2K-user
mailing list