X atom kind in Force Filed parameter

Axel akoh... at gmail.com
Thu Oct 4 11:47:50 CEST 2007


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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