[CP2K-user] [CP2K:20212] How to set a suitable value for the fictitious mass (M) and spring constant of the harmonic restraining potential (ka) in extended metadynamics Lagrangian

[Madhurja Buragohain cy22d015]

[image: eq.jpg]

I am  performing metadynamics to calculate the reaction pathway of 
Au-cluster system. I am confused to choose suitable values for the 
fictitious mass and spring constant, i.e., the M*i* and the k*i* in the 
second term and the third term in the equation above, for different system 
in the METAVAR section of input file (see below Bold). How can I choose 
these values for different systems? Are there any literature about this? 
Any suggestions are welcome.

Thanks.
Madhurjya

 &METAVAR
        *LAMBDA  0.2*
*        MASS  10.*
        SCALE 0.08
        COLVAR 2
      &END METAVAR

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