[gpaw-users] How to convert .traj to xyz/pdb format

[Marcin Dulak]

On 07/17/12 12:07, Jess Wellendorff wrote:
> Hi Eldhose,
>
> the ase.io.read and ase.io.write methods are used for this:
you can do (for the last geometry in file.traj):
python -c "from ase.io import read, write; write('file.pdb', 
read('file.traj'))"

See documentation for more options:
> https://wiki.fysik.dtu.dk/ase/ase/io.html#module-io
Marcin
>
> - Jess W.
>
> On 07/17/2012 12:00 PM, Eldhose Iype wrote:
>> Hi,
>>
>> Could some one tell me if it is possible to convert my .traj
>> trajectory file to either xyz or pdb format?
>>
>> Regards
>> Eldhose
>> _______________________________________________
>> gpaw-users mailing list
>> gpaw-users at listserv.fysik.dtu.dk
>> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
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>


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Marcin Dulak
Technical University of Denmark
Department of Physics
Building 307, Room 229
DK-2800 Kongens Lyngby
Denmark
Tel.: (+45) 4525 3157
Fax.: (+45) 4593 2399
email: Marcin.Dulak at fysik.dtu.dk

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