[CP2K-user] Geometric constraints in CP2K
ljg19... at gmail.com
Tue Aug 6 14:19:16 UTC 2019
Define a CV and apply CONSTRAINT
On Monday, 22 July 2019 06:20:17 UTC+2, Nam Tran wrote:
> 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
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