[CP2K-user] [CP2K:20119] Re: Temperature decreases in NVT AIMD simulation.

[Vahiya Mitanshu]

You should try the TEMP_TOL parameter to control your temperature. Set the 
parameter according to your requirement. This parameter is going to set the 
upper and lower limit of temperature rescaling. That means if you have set 
TEMP_TOL 20 , the atom's velocities are going to rescale, if your 
temperature is going above 320 or below 280. So that your temperature will 
remain in the range of 280 to 320.

Regards,
Mitanshu vahiya


On Saturday 20 April 2024 at 1:40:44 am UTC+5:30 Madhurja Buragohain 
cy22d015 wrote:

> Dear all,
>
> I'm trying to do NVT AIMD for a system (salt surrounded by solvent 
> molecules).
> I was set temperature to 300K, but after several steps, it decreases to 
> 150 K .  I was used NOSE-HOOVER thermosat, with timecon 100.
>
>  Any help would really appreciated. 
>
> Thanks
>
>
> Best,
> Madhurjya.
>

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