[CP2K-user] [CP2K:20120] Re: Temperature decreases in NVT AIMD simulation.

[Madhurja Buragohain cy22d015]

Hi Vahiya,
Thank you so much for the response. I'll follow the advice you gave and 
update you later. 

Regards,
Madhurjya B.

On Saturday, April 20, 2024 at 12:54:01 PM UTC+5:30 Vahiya Mitanshu wrote:

> 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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