[CP2K:1313] Re: multiple force_eva run with different colvar restraints

[Jun Cheng]

I am interested in looking into the source code sometime.
Thank you very much for all the help.

Cheers,
Jun


On Wed, Aug 27, 2008 at 5:57 PM, Laino Teodoro <teodor... at gmail.com>wrote:

>
> On 27 Aug 2008, at 18:47, Jun Cheng wrote:
>
> 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?
>
>
> Well.. this is kind of "buglet".. I should clean it better.. anyway does
> not matter..  the pseudopotential is not used if you specify GHOST.
> I will change it in the future in such a way to have the possibility to
> specify "NONE"..
>
> 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.
>
>
> The alchemical change module is still in a kind of experimental version and
> a publication will come in the future.
> If you want to use it in the meanwhile, as in the vast majority of open
> source codes.. well.. put your hands on it!
> the source is there.. you can read it.. study it.. check it.. ;-)
>
> Teo
>
> 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?
>>
>>
>>
>>
>>
>
>
>
>
>
> >
>
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