[CP2K:369] Re: force field path integral simulations

Teodoro Laino teodor... at gmail.com
Wed Oct 31 17:49:21 UTC 2007

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/ 

anyway keep into account Fawzi's comments about the usability.


>> 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
> >

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