[CP2K-user] [CP2K:21576] Re: Inquiry about applying WALL in METADYN

[Marcella Iannuzzi]

Hi ...

If you are using the plumed plugin, this part is controlled by plumed not 
cp2k.

Regards
Marcella

On Tuesday, June 24, 2025 at 10:11:43 AM UTC+2 yingyingying wrote:

> 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
>>>
>>>
>>>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/56b55746-1150-4c1b-a30d-780726e6bbe8n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250625/b724cab7/attachment-0001.htm>