[CP2K:1092] temperature for the collective variables
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
> 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.
> Thanks in advance
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