[DFTB-Plus-User] Nose-Hoover,CouplingStrength

[Hu Shuanglin]

Dear all,

Sorry maybe the questions below is not subjective to DFTB, but to MD. It is
related with the choice of coupling strength.
If the system is a molecule on an oxide surface, which scale should one
choose for the coupling strength, the frequency of the molecule, e.g.
3000cm-1, or the frequency of the substrate, e.g. 1000cm-1?
It is said the choice of mass may be not no critical in the paper, but if
one choose the coupling on the scale of 3000cm-1, does it mean the
thermostat couple stronger with the small molecule but not the substrate?
Normally, there are much more atoms in the substrate, but the interesting
part would be the interaction of the small molecule with surface, is the
choice of coupling strength affect the equilibrium efficiency, or even the
configurations? If it affects, how does it play with the results?
Thank you!

Best Regards,
Shuanglin Hu

   --
   Department of Chemistry - The Angstrom Laboratory,
   Uppsala University,
   Box 538, SE 751 21
   Uppsala, Sweden

On Mon, Nov 12, 2012 at 11:11 AM, Ben Hourahine <
benjamin.hourahine at strath.ac.uk> wrote:

> Dear Wang,
>
> Martyna et al. J. Chem. Phys. 97, 2635 (1992) discusses the choice,
> suggesting it should be on a scale similar
> to the vibrational modes of the system.
>
> Regards
>
> Ben
>
>
>
> On 12/11/12 06:57, 刘雷 wrote:
> > Dear All:
> >   I am a new user of DFTB+. I want to calculate finite-temperature
> structures of SiC using Molecular dynamics with NVT.
> > The thermostat I want to use is NoseHoover{},but I don't understand the
> meaning of the parameter "CouplingStrength".
> > What value should I set for this "CouplingStrength" ?
> >
> > Wang Dandan
> > Graduate Student
> > Changchun Institute of Optics, Fine Mechanics and Physics, Chinese
> Academy of Sciences,
> >
> >
> >
> >
> >
>




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