[CP2K-user] [CP2K:20987] METADYNAMICS run to move atoms apart

[Vallabh Vasudevan]

Hi,

I am setting up a metadynamics simulation to move a Hydrogen away from a 
specific Oxygen. I am planning on setting up a distance based collective 
variable. The DISTANCE function under COLVAR does not give a final value to 
move towards. How do I do this?

&MOTION
&MD
        @INCLUDE            ${intg_file}

         STEPS              1000
         TIMESTEP           0.5
         TEMPERATURE        300

&END MD
&FREE_ENERGY
&METADYN
      DO_HILLS .TRUE. ! unbiased MTD run
      NT_HILLS 60 ! 
      WW 0.5E-3 ! height of the gaussian to spawn - default = 0.1 hartree

 

      &METAVAR ! for each COLVAR, a METAVAR section has to be set
        COLVAR 1
        SCALE  1 ! change only when do_hills true
&END METAVAR
&PRINT
&COLVAR
           COMMON_ITERATION_LEVELS 3
&EACH
             MD 1
&END EACH
&END COLVAR

 

        &HILLS
           COMMON_ITERATION_LEVELS 3
&EACH
             MD 1
&END EACH
&END HILLS
&END PRINT
&END METADYN
&END FREE_ENERGY
&PRINT
        @INCLUDE            ${mdio_file}
&END
&END MOTION

 

 

&FORCE_EVAL
   METHOD QS
   STRESS_TENSOR ANALYTICAL
   @INCLUDE                 ${qmps_file}

&SUBSYS
      @INCLUDE              ${qmbs_file}
&CELL
         @INCLUDE           ${cell_file}
         CELL_FILE_FORMAT   cp2k
         PERIODIC XYZ
&END

&TOPOLOGY
        COORD_FILE_NAME     ${crds_file}
        COORD_FILE_FORMAT   xyz
&END TOPOLOGY

 

      &COLVAR
&DISTANCE
          ATOMS 0 15 ! Select the middle O and H to pull
          AXIS XYZ 
&END DISTANCE
&END COLVAR
&END SUBSYS

 

&END FORCE_EVAL
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