[CP2K-user] [CP2K:17984] QM/MM

Kamil unixrulez.73 at gmail.com
Fri Nov 4 18:03:19 UTC 2022

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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