[CP2K:1310] Re: multiple force_eva run with different colvar restraints

[Jun Cheng]

I have a better understanding now. Thanks.
As I asked in the last post, if GHOST T and BASIS_SET NONE are  given, the
atom will be a true ghost. This means POTENTIAL should be no longer needed.
But the job won't get running unless POTENTIAL .... is given. How come that
happens?

Could you please explain in a little more detail how the mapping and free
energy module (ALCHEMICAL CHANGE in my case, I think) work in cp2k? Or give
some references I can read. I noticed that there are some input examples in
/cp2k/tests/FE directory, but I am afraid that I can't understand them.
Thanks.

Jun


On Wed, Aug 27, 2008 at 4:45 PM, Laino Teodoro <teodor... at gmail.com>wrote:

> Yes unfortunately there's a misunderstanding. A GHOST atom is not what you
> think of.
> A ghost for CP2K is an atom with no nuclear charge but with a basis set
> (which you can specify). This kind of GHOST atoms
> are used mostly for BSSE: read carefully the online reference input:
> http://cp2k.berlios.de/input/InputReference~__ROOT__~FORCE_EVAL~SUBSYS~KIND.html#GHOST<http://cp2k.berlios.de/input/InputReference%7E__ROOT__%7EFORCE_EVAL%7ESUBSYS%7EKIND.html#GHOST>
>
> Of course you can put BASIS_SET NONE and in this case what you have is
> essentially NOTHING (i.e. no electrons, no basis set and no pseudo).
>
> What you want to do can be done easily or using BASIS_SET NONE (and
> specifying it GHOST, see above) or just avoid the mapping of that atom
> in the free energy module. Both methods (if properly done) will lead to the
> same numbers.
>
> Teo
>
> On 27 Aug 2008, at 17:37, Jun Cheng wrote:
>
> POTENTIAL is needed? Or I misunderstand something?
>
>
>
> >
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20080827/0f40c211/attachment.htm>