[CP2K-user] COLVAR DISTANCE Setting

[Marcella Iannuzzi]

Dear Mengzi
yes it is.
Regards
Marcell


On Friday, August 14, 2020 at 10:40:33 AM UTC+2 sm... at gmail.com wrote:

> Dear CP2K users,
>
> I intend to set the reaction coordinate to be the distance between ATOM 
> index 29 and the geometrical center of ATOM index 3 6 9 12.
> Is the syntax in the following way?
>
>          &COLVAR
>              &DISTANCE
>                 ATOMS 1 2
>                 &POINT
>                      TYPE GEO_CENTER
>                     ATOMS 29
>                 &END POINT
>                &POINT
>                     TYPE GEO_CENTER
>                     ATOMS 3 6 9 12
>                &END POINT
>             &END DISTANCE
>         &END COLVAR
>
> Best,
> Mengzi 
>
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