Dump last geometry into pdb

[Axel]

On Nov 8, 6:09 pm, ilya <ily... at gmail.com> wrote:
> Dear cp2k users!
>
> I can't figure out how to dump last geometry (MD ot GEO_OPT) into pdb
> file (DUMP_PDB). Is it possible using add_last? I tried very many
> combinations of keys in topology/dump_pdb but it doesn't work.
> Moreover in spite of the &EACH GEO_OPT value or common iteration
> levels it ALWAYS dumps ONLY first geometry; nothing more. What am i
> doing wrong?


you are looking at the wrong keyword.
this segment is only executed when the
topology is generated internally (and it is
only mean for debugging).

you'd want to look at:
MOTION / PRINT / TRAJECTORY

that one, however does not support the pdb format,
but with .xyz and .psf you can easily generate an
equivalent .pdb (using VMD for example).

cheers,
   axel

>
> Thanks in advance.
>
> Ilya.