[CP2K-user] How to specify two distance constraints

Chunli Yan utchu... at gmail.com
Sat Jan 23 05:56:05 UTC 2021


Hello,

I want to specify  two distance constraints as below:


   - &COLVAR
   -        &DISTANCE
   -           ATOMS  3242 2031 #distance 1
   -        &END DISTANCE
   -     &END COLVAR
   - 
   -     &COLVAR
   -        &DISTANCE
   -           ATOMS  2095 3484   #distance 2
   -        &END DISTANCE
   -     &END COLVAR
   

&CONSTRAINT

    &COLLECTIVE

    COLVAR 1

    TARGET [angstrom] 2.602. 

    INTERMOLECULAR T

    &END COLLECTIVE

  &END CONSTRAINT


  &CONSTRAINT

    &COLLECTIVE

    COLVAR 2

    TARGET [angstrom] 2.807

    INTERMOLECULAR T

    &END COLLECTIVE

  &END CONSTRAINT


Do I have to repeatedly include two $colvar and two &CONSTRAINT sections in 
the input file?

THANKS
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