Dump last geometry into pdb

[Axel]

On Nov 9, 2:45 am, ilya <ily... at gmail.com> wrote:
> Thanks Axel.
>
> > 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).
>
> That is what i usually do. Just hoped there is a more convenient way.

since the conversion can be easily automated (there also is the
catdcd command line tool shipped with VMD), and .pdb files have
in general less information than .psf/.xyz or .psf/.dcd i don't see
much of a need or convenience.
however, it should be very straightforward to add .pdb format output
to the existing coordinate file export module(s) in cp2k.

cheers,
    axel.

> Ilya.