Setting time period in Nose-Hoover thermostat method during MD |
- Date: 2025/01/20 12:00
- Name: Vipin Kumar
- Dear Prof. Ozaki,
I am trying to check the thermal stability of my system. I stuck in setting "the time period of a parameter which is an additional degree of freedom in the Nose-Hoover method. I have also gone through the following thread
https://www.openmx-square.org/forum/patio.cgi?mode=view&no=2703
where you discussed about the "NH.Mass.HeatBath".
The question is how to choose the value of parameter "t" properly. I am trying to calculate the "NH.Mass.HeatBath" for glycine as discussed in the example in the directory WORK. There, it was set to 30. But, using the formula mentioned by you in the above thread, I am not coming to a value of 30.
Could you please elaborate on it so I can understand the calculation of "NH.Mass.HeatBath".
I will be thankful to you.
With regards,
Vipin
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