[CP2K-user] Geometric constraints in CP2K

Jinggang Lan ljg19... at gmail.com
Tue Aug 6 14:19:16 UTC 2019


Define a CV and apply CONSTRAINT  

&CONSTRAINT
     &COLLECTIVE
       INTERMOLECULAR T
       COLVAR 1 
       &RESTRAINT
         K=5.0
       &END
       TARGET
    &END COLLECTIVE
  &END CONSTRAINT

https://www.cp2k.org/exercises:2019_uzh_acpc2:ex02
Ramachandran plot

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
> Nam
>
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