[CP2K:2512] Thermostats in QMMM with constraints

Laino Teodoro teodor... at gmail.com
Sun Jan 24 19:59:21 CET 2010


Shihao.

In principle it should work (I don't see technical problems compared  
to the ones that I see if one is applying massive termostats with  
constraints!) if the two molecules (on which you apply constraints)  
are in the same thermostat region.

If you want help you need to provide a self-contained file which in  
principle should work but that does not.
The file should be based possibly on Fist (this possible bug does not  
depend on the way you compute forces/energies).
It is enough two molecules (water?!) : you define one thermostat  
region (both molecules) and also a constraint between them.

Once you have this input ready, please come back and I will look into  
it.
Regards,
Teo

On 24 Jan 2010, at 19:42, shihao wrote:

>     &THERMOSTAT
>       TYPE                     NOSE
>       REGION                   DEFINED
>       &NOSE
>         LENGTH                 3
>         YOSHIDA                3
>         TIMECON                100
>         MTS                    2
>       &END NOSE
>       @INCLUDE run_${REPLICA}_cp2k.tr1
>     &END THERMOSTAT

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