Warning when using thermostat for only QM in QM/MM
yimanu
duu... at gmail.com
Tue Dec 2 10:41:42 UTC 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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