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

[Eldhose Iype]

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.

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
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>
>
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