Re: Mass of Heat Bath for NoseHoover thermostat ( No.1 ) 
 Date: 2021/06/24 18:02
 Name: Lovleen Kaur <lovleenkaurkkr@gmail.com>
 Hello Mauro Sgroi
I also want to know that how to set parameters for Noose Hover MD calculations. Have you find the answer to your question? If yes, please also suggest me that how to set parameters for Noose Hover MD calculations that will help me a lot.
Regards Lovleen Kaur

Re: Mass of Heat Bath for NoseHoover thermostat ( No.2 ) 
 Date: 2021/06/25 08:11
 Name: T. Ozaki
 Hi,
By an almost equivalent analysis, we may have
t ~ 2pi sqrt(Q/(2gKT))
where t: the time period of a parameter which is an additional degree of freedom in the NoseHoover method g: 3 times the number of atoms K: Boltzmann constant T: a given temperature of thermostat Q: mass of the additional degree of freedom
Thus, we may expect that the thermal equilibration takes place rapidly when t is close to the time period of the highest frequency mode (or dominant modes contributing to temperature) in a system under consideration.
If we solve the equation for Q, we have
Q = gKTt^2/(2pi^2)
Noting that for lighter elements the time period of dominant modes is a few fs, while for heavier elements a few dozen fs, one can estimate a proper Q by the equation.
Regards,
TO

Re: Mass of Heat Bath for NoseHoover thermostat ( No.3 ) 
 Date: 2021/06/25 16:52
 Name: Lovleen Kaur <lovleenkaurkkr@gmail.com>
 Hi,
Thank you so much for your answer.
Regards, Lovleen Kaur
