[CP2K-user] Geometric constraints in CP2K

Matt W mattwa... at gmail.com
Tue Aug 6 15:04:14 UTC 2019


Note this will only work for MD, not geometry optimization.

On Tuesday, August 6, 2019 at 3:19:16 PM UTC+1, Jinggang Lan wrote:
>
> 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
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190806/299abc70/attachment.html>


More information about the CP2K-user mailing list