Equipartition and calculation of vibrational, rotational and translational Temperatures

Rasoul Nasiri nasir... at gmail.com
Thu Mar 27 10:16:07 UTC 2014

Dear All,

Apologize if my question seems to be irrelevant for CP2K users.

I'm trying to do a non-equilibrium MD simulation using CP2K in which one
molecule attacking the nano-droplet.

My question is whether the equipartition of kinetic energy is satisfied in
the code for vibrational, rotational and translational modes at high
temperatures and non-equilibrium situations?
Having said this if <mv2> = KBT works properly for estimation of
temperature in the vibrational modes even using small time steps?

Many thanks,

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