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["Wu Rongqin" <g0203654@nus.edu.sg>]

Title: Message

Dear Dr Raty,

Attached is the temperature fluctuation. The nose period is very short, and the plot is quite different. Then can you tell me what is the approximate nose-period is needed?

Thanks

Rongqin

3) for the fictitious mass in the Nose thermostat, there is no absolute rule. You can just check the overall shape of your fluctuations (the default value

is apparently a good choice for Si, Ge...)

 

 

 

Dear all,

I use abinit to do molecular dynamics on a liquid system with 64 atoms at 1000k. after long time run, 15ps the temperature is still fluctuating, it should fluctuate as the system has finite degrees of freedom. But for such a system, what a fluctuating is acceptable? In my case, the maximum fluctuation is 150k. I use a nose thermostat.

As I use different nose thermostat frequency, the temperature fluctuation behavior is quite different. What is the difference between different nose frequencies?

I attach two temperature fluctuation with time, which one is better?

Regards

Rongqin

Attachment: temp3.OPJ
Description: temp3.OPJ