[CP2K:1092] temperature for the collective variables

Fawzi Mohamed fa... at gmx.ch
Sat Jun 7 09:52:58 CEST 2008


On Jun 6, 2008, at 6:39 PM, Francesco wrote:

>
> Hi to all,
>
> I'm trying to do a metadynamics study of the reaction Cl-   CH3Cl, in
> a NVT ensemble. I don't know what to do exactly with the temperature
> in __ROOT__%MOTION%FREE_ENERGY%METADYN.

this is relevant only if you use the extended lagrange formalism (not  
the default).

> Should I set the same temperature that I put in the shell __ROOT__
> %MOTION%MD ?

not necessarily, but yes it can be the same.

Please not that with the methadynamics, adding a hill insert energy  
into the system, thus it is *very* important that the system can  
relax before the next hill is added.
Thus the thermostat parameters (of the normal MD) have to be choosen  
in such a way that it is guaranteed, adding a simple velocity rescale  
if you are really too far away from equilibrium is a simple way to  
ensure this, still one should keep an eye on this.

Fawzi
>
> Thanks in advance
>
>
> Ciao
> Francesco
> 



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