[CP2K:311] Re: X atom kind in Force Filed parameter

Teodoro Laino teodor... at gmail.com
Thu Oct 4 11:59:25 CEST 2007


Hi guys,

let me just say that we moved everything to google in order to be  
able to send attached files too and don't worry too much
about size of attachments and space.
There are a couple of things that I stressed also in the past.  
General rules for whatever kind of software:

-) explain briefly the problem..
-) if the problem pops up with a very complicated system try to  
reproduce the problem with a smaller one, easier to handle
     for debug.
-) send the full set of files in order to reproduce the problem  
(maybe gzipped if too large)

we've something like 500K code lines.. and just say that there's a  
problem somewhere does not help us in finding the reason..
so if you really want yo contribute, please, send all the files  
needed to run cp2k and trace the possible bug.

personally I think this will also help people, that will be able to  
look into your files and get more acquainted  with their
syntax and the structure, whenever they want..

Teo

On 4 Oct 2007, at 11:47, Axel wrote:

>
>
> On Oct 4, 5:36 am, Luca <bellu... at unisi.it> wrote:
>> Hi all,
>
> hi luca,
>
>> I have some problem with my "planar ring" system in FIST MD.
>
> what is the problem?
>
>> PSF file generated and tested with other soft...it is Ok.
>
> since there is no fully publically documented standard on
> .psf files, having a file that works with another code does not
> automatically mean, that CP2K understands it the same way.
>
> teo and i spent a significant amount of time in tracking down
> some strange cases of .psf files and making CP2K do the
> sensible thing, but there is always one more weird .psf file.
>
>> Are The definition like:
>> "DIHEDRALS
>> X   C A  CA  X    3.62500000     2   180.0"
>> right ..or I should write all atom name and all combination?
>
> that is in the .pot file and should work. just have a look at
> the examples in the tests/Fist/sample_pot directory. those
> are used to test CP2K, i.e. they work. for as long as you
> stick with the same syntax, you should be ok.
>
> ciao,
>    axel.
>>
>> Thanks
>> Luca
>
>
> >




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