[CP2K-user] [CP2K:19459] Re: Inquiry about applying WALL in METADYN

[Marcella Iannuzzi]

Dear Yuqi Wang

The different types for the wall relate to different functional forms in 
the definition f the applied restraining potential. 
Most probably the restraining potential in your simulation is too soft in 
comparison to other forces acting on the system. You may want to try to 
make it harder.

Regards
Marcella

On Friday, November 3, 2023 at 1:06:29 PM UTC+1 Yuqi Wang wrote:

> Dear cp2k developers and users:
>
> I recently tried to run metadynamic. Under METADYN /METAVAR /WALL, I set 
> TYPE QUADRATIC and set POSITION between 1~3 angstrom. But in the output 
> results, I found that the actual CV value range exceeded 3 angstrom, and 
> some even reached 4 angstrom.(I know that the unit output by the HILLS file 
> is Bohr, and I have converted it to angstrom.)
>
>    &METAVAR
>     SCALE 0.3
>     COLVAR 1
>      &WALL
>       TYPE QUADRATIC
>       POSITION [angstrom] 3
>       &QUADRATIC
>        DIRECTION WALL_PLUS
>        K [kcalmol] 40.0
>       &END QUADRATIC
>      &END WALL
>      &WALL
>       TYPE QUADRATIC
>       POSITION [angstrom] 1
>       &QUADRATIC
>        DIRECTION WALL_MINUS
>        K [kcalmol] 40.0
>       &END QUADRATIC
>      &END WALL
>    &END METAVAR
>
> I have two questions about this:
> 1. In the manual, there are (REFLECTIVE|QUADRATIC|QUARTIC|GAUSSIAN|NONE) 
> options for WALL/TYPE. I want to know what the difference is between these 
> and how I should choose these types.
> 2. Why does the CV value exceed the WALL? Is it a characteristic of TYPE 
> QUADRATIC itself, or is it caused by an unreasonable structure?
>
> Thanks in advance.
> Best Regards
>
> Yuqi Wang
>
>
>

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