[ase-users] Trajectory conversion

[Jens Jørgen Mortensen]

Den 20-03-2014 11:13, Niels Bendtsen Halck skrev:
> This is acutally quite easy.
>
> The write function can write many different outputs including xyz and pdb.
>
>
> So depending on the problem you could read in the .traj file
>
> slab = read('anything.traj')
>
> and then write it as a pdb for instance.
>
> write('anything.pdb',format=pdb)
>
> You might not even need the format part.
>
> Just be careful as pdb as far as I remember don't accept multiple images from the .traj file.
>
> More info at:
>
> https://wiki.fysik.dtu.dk/ase/ase/io.html?highlight=write#ase.io.write

Try also this on the command-line:

$ ase-gui anything.traj -o anything.pdb

Jens Jørgen

>
> Niels Bendtsen Halck
> Ph.d.-studerende
> FYS-CAMD
> DTU Fysik
> Bygning 307
> 2800 Kgs. Lyngby
> Direkte telefon 45253177
> ntben at fysik.dtu.dk
> www.fysik.dtu.dk
> ________________________________________
> Fra: ase-users-bounces at listserv.fysik.dtu.dk [ase-users-bounces at listserv.fysik.dtu.dk] på vegne af Matthias Ernst [matthias.ernst at physik.uni-freiburg.de]
> Sendt: 20. marts 2014 11:04
> Til: ase-users at listserv.fysik.dtu.dk
> Emne: [ase-users] Trajectory conversion
>
> Hi,
>
> I'm quite new to ase, but I like it a lot and want to thank the
> developers for the good work.
>
> I did a geometry optimization using ase and want to convert the
> trajectory, created in ase's own .traj format to another format, e.g.
> multi-frame xyz oder pdb. Unfortunately, I did not find in the docs how
> this can be done.
> Could you give me a hint?
>
> Thanks a lot,
> Matthias
>
> --
> Progress... http://www.phdcomics.com/comics/archive.php?comicid=1611
>
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