[CP2K-user] [CP2K:17987] Re: QM/MM

[Marcella Iannuzzi]

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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