[CP2K-user] [CP2K:17998] Re: QM/MM

[Marcella Iannuzzi]

Dear Kamil, 

If you use the input file that was posted, the initial temperature for that 
run is the one determined by the velocities stored in the restart file 
FILERESTART, irrespective of what you write in the input file for the 
keyword TEMPERATURE. 

   &EXT_RESTART

        RESTART_FILE_NAME ${FILERESTART}

        RESTART_DEFAULT TRUE

   &END EXT_RESTART

Regards

Marcella

On Tuesday, November 8, 2022 at 10:44:43 AM UTC+1 Kamil wrote:

> Dear Marcella,
>
> thank you for help. However, the main problem I encounter is slightly 
> different - as I said: my input file specifies temperature of 300K for 
> velocities initialization. Nonetheless, QM/MM is not starting from that 
> temperature...
>
>  MD_VEL| Velocities initialization
>  MD_VEL| Initial temperature [K]                                     
>  207.386439
>  MD_VEL| COM velocity             0.0000002385    -0.0000001532   
>  -0.0000000931
>
> Abovementioned part of the calculations does not change between the first 
> (equilibration) run and the consecutive restarts. So, keyword TEMPERATURE 
> in input, as well as velocities gathered in *.restart files, are somehow 
> skipped by CP2K. Did I forget about sth in the input? 
>
> Best regards,
> K
>
> niedziela, 6 listopada 2022 o 10:48:01 UTC+1 Marcella Iannuzzi napisał(a):
>
>> Hi
>>
>> According to the input that you posted the calculation is restarted from 
>> ${FILERESTART}
>> Velocities and thermostat should also be restarted from the value in that 
>> file, hence the temperature.
>> To avoid that, you can use RESTART_VEL FALSE
>> Regards
>> Marcella
>>
>>
>> On Friday, November 4, 2022 at 7:03:20 PM UTC+1 Kamil wrote:
>>
>>> Dear developers, 
>>>
>>> I have a problem regarding QM/MM simulation of biochemical system - 
>>> after preparation and equilibration in AMBER I started QM/MM in cp2k, 
>>> however I noticed strange behaviour:
>>>
>>> i) velocities are initialized for the temperature ca. 207 K - it's 
>>> strange, because in the input file temperature is set to ca. 300K,
>>>
>>> ii) for every restart initialization is performed again at 207K...
>>>
>>> What can be the cause of that behaviour? 
>>>
>>> P.S. My input file is in the attachment. 
>>>
>>> Best regards
>>>
>>>

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