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

[Eldhose Iype]

That helps.

Thank you Michael.

Eldhose

On Tue, Jul 17, 2012 at 1:21 PM, Michael Walter
<Michael.Walter at fmf.uni-freiburg.de> wrote:
> 2012/7/17 Marcin Dulak <Marcin.Dulak at fysik.dtu.dk>:
>> 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'))"
>
> or on the command line using ag:
>
> $ ag file.traj -o file.pdb
>
> Michael
>
>>
>> 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
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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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>>
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>
>
>
> --
> ------------------------------------------
> PD Dr Michael Walter
> Address: Freiburger Materialforschungszentrum
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