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

[Michael Walter]

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
>>> _______________________________________________
>>> 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
>> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>>
>
>
> --
> ***********************************
>
> 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
>
> ***********************************
>
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users



-- 
------------------------------------------
PD Dr Michael Walter
Address: Freiburger Materialforschungszentrum
         Stefan-Meier-Straße 21
         D-79104 Freiburg i. Br.
         Germany
Tel.: +49 761 203 4758 and +49 761 203 7695
Fax: +49 761 203 4701
email: Michael.Walter at fmf.uni-freiburg.de
www: http://omnibus.uni-freiburg.de/~mw767