[CP2K-user] [CP2K:20237] aimd-1

[贾建峰]

Dear CP2K experts,
 I want ot use cp2k to do a metadynamics calculation to get the free energy change for a reaction. I use the coordination number of a  O atom to all H atoms as CV (this O-H bond will be formed in the reaction) to do the metadynamic calculation.  
the CV was defined as:
         &COLVAR
          &COORDINATION
             ATOMS_FROM  61
             KINDS_TO H
             R0 [angstrom] 0.93
             NN 8
             ND 14
          &END COORDINATION
          &END COLVAR


For metadynamics:


    &METADYN
      DO_HILLS
      NT_HILLS 80
      WW 3.0e-3


      &METAVAR
        SCALE 0.2
        COLVAR 1
      &END METAVAR


When the job was ended, I get the fes.dat file by using the command: graph.psmp -cp2k -ndim 1 -ndw 1 -file aimd-1.restart. This file looks like:
       -0.5800822901       -0.0005584043
       -0.5464051991       -0.0009289081
       -0.5127281080       -0.0015031205
       -0.4790510169       -0.0023662732
       -0.4453739259       -0.0036245468
       -0.4116968348       -0.0054030940
       -0.3780197438       -0.0078403220
       -0.3443426527       -0.0110778295
       -0.3106655617       -0.0152462075
........


My question is why the CV vaules in the first column can be negative?  My CV is the coordination number. I think it should be positive anyway.  The whole input file and corresponding xyz file and some output file were attached in this letter. Please help me.


Jianfeng Jia





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