[CP2K-user] Geometric constraints in CP2K
Nam Tran
trann... at gmail.com
Mon Jul 22 04:20:17 UTC 2019
Dear CP2K's experts
Is there a way or trick to perform complex constraints in CP2K ?.
For example, I want to fix the center of a Benzen ring on top of a surface
but lets the atoms of the molecule to routate freely around this center.
Best regards
Nam
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190721/a015179b/attachment.htm>
More information about the CP2K-user
mailing list