Equipartition and calculation of vibrational, rotational and translational Temperatures

Matt W MattWa... at gmail.com
Thu Mar 27 18:23:40 UTC 2014

Hi, interesting question, and I'd hope of interest to a few.

I can't give a proper answer, but I think, in general, if you are not in 
equilibrium, equipartition is going to break - waving hands:

(i) you can't define your modes properly.
(ii) Also, most (all?, maybe some Langevin types recently implemented might 
escape this) thermostats only work at equilibrium too, so you'd be running 
NVE or similar where temperature isn't defined properly for a small cluster.

I guess there are tricks for steady-state thermostatted non-equilibrium 
processes, but that is well beyond anything I know about.


On Thursday, March 27, 2014 10:16:07 AM UTC, Rasoul wrote:
> 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,
> Best,
> Rasoul
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