[CP2K-user] [CP2K:17320] WALL for Metadynamics in CP2K

[Meili Liu]

Dear Quentin

Thank you so much for your prompt and wonderful answers. It's helpful very 
much.

Best,
Meili

在2022年7月14日星期四 UTC-4 23:43:35<Quentin Pessemesse> 写道：

> Hello,
> What I would do is add a z-axis CV3 with a Gaussian width equal to 0 
> (SIGMA 0.0) and add a wall to CV3. That way you do not deposit hills on CV3 
> but still have a wall on it. 
> I hope that answers your question. 
> Best,
> Quentin
>
> Le 15 juil. 2022 à 05:07, Meili Liu <meilil... at gmail.com> a écrit :
>
> Dear CP2K users,
>
>
> I want to check one point with you. I read section WALL in CP2K. This 
> section is used to control the activation of walls on COLVAR during a 
> metadynamic run. So when I used x-axis as CV1 and y-axis as CV2, could I 
> achieve to add a WALL for z-axis (z-axis is not CV in current metadynamics 
> run.)?
>
> ----------------------------------------------------------------------------------------------------------------------------------------
> Section WALL 
> <https://manual.cp2k.org/trunk/index.html#CP2K_INPUT/MOTION/FREE_ENERGY/METADYN/METAVAR/WALL.html>
>    
>    - *Controls the activation of walls on COLVAR during a metadynamic 
>    run.*  [Edit on GitHub 
>    <https://github.com/cp2k/cp2k/blob/master/src/input_cp2k_free_energy.F#L683>
>    ]
>
>
>    
>    ----------------------------------------------------------------------------------------------------------------------------------------
>    
> Many thanks in advance!
>
> Best,
> Meili
> University of Miami
>
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