[CP2K:1897] Langevin references

[Fawzi Mohamed]

On 18-mar-09, at 15:50, Daniel_M wrote:

>
> Hi all,
>
> I am doing some MD calculations employing the Langevin Dynamics and I
> don't know what is exactly the role of the parameter SHADOW_GAMMA. I
> have been reading the ref. [Kuhne2007] but I understand that in this
> ref. only the GAMMA and NOISY_GAMMA are mentioned (as gamma_L and
> gamma_D respectively). Could anybody give me some more references
> about this?

Shadow gamma is the dissipation that the approximate propagation  
introduces
You have to evaluate it by doing a test run.

If you are interested in doing a normal langevin dynamics then you  
don't need shadow_gamma.

Fawzi
>
>
> Thanks a lot!
>
> Daniel
>