[CP2K:4828] harmonic constraint on collective variable

Teodoro Laino teodor... at gmail.com
Mon Dec 16 17:43:23 CET 2013


Not entirely sure: but COLVAR used in constrained cannot be used in METADYN and vice versa.
Try removing FREE_ENERGY section and it should work.

Also, if you have more colvar you have to specify COLVAR in the COLLECTIVE section.



On 16 Dec 2013, at 17:24, jacopos <sgr... at gmail.com> wrote:

> 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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