[CP2K-user] [CP2K:17315] Re: Metadynamics in CP2K

[Marcella Iannuzzi]

Dear Meili

You can try

   - XYZ_DIAG 
   <https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/COLVAR/XYZ_DIAG.html>

or

   - XYZ_OUTERDIAG 
   <https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/COLVAR/XYZ_OUTERDIAG.html>

or the distance from a point.
The wall is applied via

   - WALL 
   <https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/MOTION/FREE_ENERGY/METADYN/METAVAR/WALL.html>

It can be used multiple times to define a confinement region

Regards
Marcella


On Tuesday, July 12, 2022 at 6:11:25 PM UTC+2 meilil... at gmail.com wrote:

> Dear CP2K users
>
> I am using Metadynamics to research the adsorption of one O atom on the 
> surface of metal. I plan to use x-axis of O atom as CV1 and y-axis of same 
> O atom as CV2. 
>
> I am wondering how to  set up the position (instead of distance) 
> of &COLVAR. and how to  set up the WALL to constrain the O atom within a 
> certain small region on the metal surface.  
>
> Please let us know if any advices, and many thanks in advance!
>
> Best,
> Meili
> University of Miami
>
>
>
>

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