Warning when using thermostat for only QM in QM/MM

yimanu duu... at gmail.com
Tue Dec 2 11:51:56 CET 2008


Thanks Teo for the speedy reply

So I also get another Nose thermostat for the MM atoms with thesame
parameters I specified for the QM subsystem ?

Yimanu

On Dec 2, 11:47 am, Teodoro Laino <teodor... at gmail.com> wrote:
> You're using an NVT. Therefore all atoms have to be in a thermostat.
> That warning means that, since you didn't explicitly put those atoms in
> a thermostat all
> of them will be collected in a common thermostat. For your specific case
> you will have
> then 2 thermostats: 1 acting on the QM part and the other on the MM.
>
> Since you ask specifically for an NVT it is not possible (by definition)
> to have only
> few atoms under the control of a thermostat and the rest left free to do
> what they want.
>
> Teo
>
> yimanu wrote:
> > 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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