[CP2K:367] Re: force field path integral simulations

Fawzi Mohamed fa... at gmx.ch
Wed Oct 31 17:01:12 UTC 2007

On Oct 31, 2007, at 4:39 PM, Teodoro Laino wrote:

> All methods (MD/GEO/PIMD/NEB) implemented in cp2k should be
> independent on the way you compute energies and forces.
> The SHOULD is mandatory since we can't really keep under control the
> standard of the implementations between several developers.
> Anyway I'm mainly sure that PIMD is not assuming any specific way of
> computing energies and forces (Fawzi can comment better about that).
> This means you can use DFT or MM forcefields.


> The other thing to keep in mind is that PIMD, as far as I know is
> still in a sort of "alpha" version (again Fawzi can give you more
> details about it).

definitly alpha, I would not use it now for anything real, that  
should change though.


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