[CP2K-user] [CP2K:17997] Re: QM/MM

[Kamil]

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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