how to define time-dependent function

Zhiyao Duan gum... at gmail.com
Mon Oct 2 18:57:52 UTC 2017


Dear all,

I would like to gradually switching a system from Hamiltonian 1 
to Hamiltonian 2 during a MD simulation.
I used the mixed force evaluation in cp2k as followed. 
My question is if the value of k can depend on the current time step of MD 
simulation, 
so I could achieve gradual switching instead of performing MD at a fixed 
value of k.

Thank you in advance. 

Zhiyao


&FORCE_EVAL

  METHOD MIXED

  &MIXED

    MIXING_TYPE GENMIX

    NGROUPS  2

    &GENERIC

      MIXING_FUNCTION E1+k*E2

      VARIABLES E1 E2

      PARAMETERS k

      VALUES 0.

    &END

  &END

&END
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