force field path integral simulations

[Anthony Reilly]

Hi,
Thanks for the replies and turning it on. I need to do the normal
classical simulations anyway so I'll maybe try the PINT bit when I am
done with them and see if the output makes any sense. :-)

Thanks again,

Anthony

On Oct 31, 5:49 pm, Teodoro Laino <teodor... at gmail.com> wrote:
> Hi again Anthony,
>
> >> 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.
>
> > yep
>
> I just enabled the PIMD for all possible kind of energy/forces (it
> was hard coded only to DFT)..
> I also added another regtest for classical FF in tests/Pimd/
> h20_pint_fist.inp
>
> anyway keep into account Fawzi's comments about the usability.
>
> Cheers
> Teo
>
> >> 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.
>
> > Fawzi