harmonic constraint on collective variable

jacopos sgr... at gmail.com
Mon Dec 16 17:24:11 CET 2013


Dear all
I'm trying to perform a simulation applying a harmonic constraint on a 
Collective variable (something like Umbrella sampling).
I tried  different keywords but, unfortunately, the value of the Collective 
Var does not change during the simulation.

My input file is below (the part concerning the constraint) can you help me 
to solve this problem?

Thanks

Jacopo

&GLOBAL

  PREFERRED_FFT_LIBRARY FFTSG

  PRINT_LEVEL LOW

  PROGRAM CP2K

  PROJECT md3

  RUN_TYPE md

  #ECHO_INPUT

&END GLOBAL


&MOTION

 &FREE_ENERGY

   &METADYN

     DO_HILLS .FALSE.

     &METAVAR

       COLVAR 1

       SCALE 1.

     &END

     &PRINT

       &COLVAR

          COMMON_ITERATION_LEVELS 3

         &EACH

           MD 1

         &END

       &END

     &END

   &END METADYN

 &END FREE_ENERGY


&CONSTRAINT

 &COLLECTIVE

 INTERMOLECULAR  F

      TARGET [angstrom] 3.0

      TARGET_GROWTH [angstrom*fs^-1] 1.0

      TARGET_LIMIT [angstrom] 2.9

&RESTRAINT

  K=1.00

   &END

 &END

  &END

 &MD

    ENSEMBLE NVT

    STEPS 400

    TIMESTEP 0.50

    TEMPERATURE 298.5

    &THERMOSTAT

      TYPE NOSE

      REGION MASSIVE

      &NOSE

        TIMECON   [wavenumber_t] 2000

      &END NOSE

    &END THERMOSTAT

    &PRINT

      &ENERGY

        &EACH

          MD 1

        &END EACH

        FILENAME =md2.ener

      &END ENERGY

    &END PRINT

  &END MD

   &PRINT

    &TRAJECTORY  SILENT

      &EACH

        MD 5

      &END EACH

      FILENAME =md6.dcd

      FORMAT  DCD

    &END TRAJECTORY

    &VELOCITIES  OFF

    &END VELOCITIES

    &FORCES  OFF

    &END FORCES

    &RESTART

      &EACH

        MD 2

      &END EACH

      FILENAME =md2.restart

    &END RESTART

  &END PRINT

&END MOTION



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