[CP2K-user] [CP2K:21568] Re: Inquiry about applying WALL in METADYN

['yingyingying' via cp2k]

Hello CP2K users, I also encountered the author's problem. The distance 
from CV exceeds the maximum value of 2 Å, and the output file reaches 4 Å. 
How do I set the wall type? I am using the Plumed plugin. uwall parameter.

Thanks in advance.

在2023年11月3日星期五 UTC+8 20:49:40<Marcella Iannuzzi> 写道：

>
> 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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