[CP2K-user] [CP2K:19458] Inquiry about applying WALL in METADYN

[Yuqi Wang]

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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