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

Marcella Iannuzzi marci.akira at gmail.com
Sun Nov 6 09:48:01 UTC 2022


According to the input that you posted the calculation is restarted from 
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

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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