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

[Marcin Dulak]

On 07/17/12 12:12, Eldhose Iype wrote:
> Dear Jess,
>
> Thank you for  your reply.
>
> Well, What I need is to write the trajectory during an MD run.
> If I use "write ('filename.xyz',mysystem)", then it overwrites the
> coordinates at every step.
optimizers (or dynamics objects) provide options for writing information 
about the run: trajectory, and logfile:
See for example 
https://wiki.fysik.dtu.dk/ase/ase/optimize.html#module-optimize.lbfgs

Marcin

>
> I want to append the coordinates to the file instead of overwrite.
>
> Regards
> Eldhose
>
>
>
>
>
> On Tue, Jul 17, 2012 at 12:07 PM, Jess Wellendorff<jesswe at fysik.dtu.dk>  wrote:
>> Hi Eldhose,
>>
>> the ase.io.read and ase.io.write methods are used for this:
>>
>> https://wiki.fysik.dtu.dk/ase/ase/io.html#module-io
>>
>> - 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
>>
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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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