[ase-users] Trajectory conversion

[Niels Bendtsen Halck]

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

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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