[CP2K-user] COMBINE_COLVAR usage

[Dr. Hongxia Hao PhD]

Dear cp2k developers and users,

I am trying to do metadynamics using collective variable. I have three bond 
distances. distance1 = atom1 - atom2, distance2 = atom3 - atom4, 
distance3=atom5-atom6.
I want set CV1 = distance1, CV2 = 
(distance2-distance3)/(distance2+distance3). I think this should be 
achieved by using combine_colvar command. I have my related input as the 
following. May I ask is that correct?

    &COLVAR

      &DISTANCE

        ATOMS 1 2

      &END

    &END COLVAR



    &COLVAR

      &COMBINE_COLVAR

        &COLVAR

          &DISTANCE

            ATOMS 3 4

          &END DISTANCE

        &END COLVAR


        &COLVAR

          &DISTANCE

            ATOMS 5 6

          &END DISTANCE

        &END COLVAR


        FUNCTION (CV2-CV3)/(CV2+CV3)

        VARIABLES CV2 CV3

        ERROR_LIMIT 1.0E-8

      &END COMBINE_COLVAR

    &END COLVAR


For the free_energy section, the corresponding METAVAR are: 

  &FREE_ENERGY

    &METADYN

      &METAVAR

        SCALE 0.2

        COLVAR 1

      &END METAVAR


      &METAVAR

        SCALE 0.2

        COLVAR 2

      &END METAVAR

      &METAVAR

        SCALE 0.2

        COLVAR 3

      &END METAVAR


    &END METADYN

  &END FREE_ENERGY
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