[CP2K-user] [CP2K:16826] CP2K to set CV for Metadynamics

[chuzqin]

Hello everyone,


  I am trying to set CV for my Metadynamics.  I have questions: I need to set two CVs for COORDINATION. However, the problems I encountered. In definition, it is the exact same atom. One is multiple oxygen atoms of water molecules bonded to aluminum, and the other is multiple oxygen atoms of mineral surfaces bonded to aluminum, and both bond lengths are close to each other. So, how should I set up the CV to distinguish between these two types of coordination oxygen. My initial setup is as follows, which I personally think is probably incorrect. Also, I'd like to know if R_0 is the average bond length of aluminum to multiple ligands of oxygen?



   &COLVAR

       &COORDINATION

          KINDS_FROM  Al

          KINDS_TO   O

          R_0 [angstrom]  2.59

          NN  8

          ND  14

       &END COORDINATION

    &END COLVAR

 

    &COLVAR

       &COORDINATION

          KINDS_FROM  Al

          KINDS_TO   O

          R_0 [angstrom]  2.48

          NN  8

          ND  14

       &END COORDINATION

   &END COLVAR

  With my best regards,
  Zhaoqin




| |
chuzqin
|
|
chuzqin at 163.com
|
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