[CP2K:366] force field path integral simulations

Teodoro Laino teodor... at gmail.com
Wed Oct 31 15:39:04 UTC 2007

  Ciao 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.

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).

Regarding the FF for the classical module, you can specify whatever  
kind of interactions you like (no restrictions at all!)


On 31 Oct 2007, at 16:32, Anthony Reilly wrote:

> Hi,
> Apologies if this is a silly question but can CP2K do PIMD with
> forcefields? Hard to tell just from the keyword list what exactly it
> can and can't do. If it can do it are there any particular limitations
> on the types of potentials (i.e. intermolecular only etc)?
> Thanks,
> Anthony
> >

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