Mass of Heat Bath for Nose-Hoover thermostat |
- Date: 2020/10/26 19:31
- Name: Mauro Sgroi
<maurofrancesco.sgroi@gmail.com>
- Dear Developers,
I'm asking here advice about the setting of the parameter NH.Mass.HeatBath.
According to Nosé http://dx.doi.org/10.1063/1.447334, 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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