[CP2K-user] [CP2K:16314] How to fix O-H bond
'Dawid das' via cp2k
cp2k at googlegroups.com
Sun Nov 28 18:19:18 UTC 2021
Hi,
This part of input will simply constrain all bond lengths at their initial
value given the bond is between H and any other atom. I think that it is
only important that atom name type starts with H. Otherwise it is not
recognized as a hydrogen.
--
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/CAKSLqn70%2BmuK6c6HACMsG4_UeFnXosFszXYV6AFoHdxb%3Drzm3A%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20211128/b56d796a/attachment.htm>
More information about the CP2K-user
mailing list