Temperature oscillations in QM/MM MD

Dawid das add... at googlemail.com
Fri Jun 8 12:23:18 UTC 2018

Dear CP2K Users,

I am performing QM/MM MD simulation for system of almost 30 000 atoms of 
which 140 create the 
QM subsystem. The ensemble is NVT and thermostat CSVT with time constant of 
1 fs.

My question is what are the expected fluctutations of temperature for the 
QM part? The thermostat works
nicely for total temperature but the QM temp. is either too low and too 
high. I tried various time constants 
and also region definitions and still I cannot meet the proper QM 

Best regards,
Dawid Grabarek
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