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Mass of Heat Bath for Nose-Hoover thermostat
Date: 2020/10/26 19:31
Name: Mauro Sgroi   <>

Dear Developers,
I'm asking here advice about the setting of the parameter NH.Mass.HeatBath.

According to Nos&#233;, Q can be selected such that

w^2 = (2gKT/Q<s^2>)

in gives the same order of magnitude as the second moment of the frequency spectrum of the velocity autocorrelation function of the physical
system. g is the number of degrees of freedom, K the Boltzmann constant, s is an additional degree of freedom which acts as an external system on the physical system of N particles,

The above approach is for me very complex: can you suggest some publication or tutorial explaining how to proceed?

Or as an alternative, are there "emprirical rules" to be used? E.g. setting Q at the same order of magnitude (or higher) with respect to the mass of the system?

Thanks a lot in advance and best regards,

Mauro Sgroi.
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