[CP2K-user] [CP2K:17318] WALL for Metadynamics in CP2K

Meili Liu meililiu1024 at gmail.com
Fri Jul 15 03:07:12 UTC 2022


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.)?
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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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