Warning when using thermostat for only QM in QM/MM

yimanu duu... at gmail.com
Tue Dec 2 11:41:42 CET 2008


Hello everyone

I get the following warning when I use a Nosé thermostat for only the
QM atoms in a QM/MM simulation
because its temperature is lower than the the total average
temperature. My question is what does it mean that a further unique
thermostat will be used on the other atoms and how does this affect my
simulation ?

I am using cp2k compiled from 2008-07-17 CVS.

WARNING| No thermostats defined for the following atoms:
 WARNING|      77      78      79      80      81      82      83
84      85
 WARNING|      86      87      88      89      90      91      92
93      94
.  . ........................................................................................................

WARNING| They will be included in a further unique thermostat!

Many thanks in advance.




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