[CP2K:1593] Re: Warning when using thermostat for only QM in QM/MM

Teodoro Laino teodor... at gmail.com
Tue Dec 2 11:57:52 CET 2008


yes
yimanu wrote:
> 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.
>>>       
> >
>   




More information about the CP2K-user mailing list