[gmx-users] Analysing of the trajectory using editconf

[Sebastian Breuers]

Hey James,

what do think of using trjconv

1- If you know how long your trajectory is, you could specify with -dump 
the time of the last frame. I think you can find out the length of your 
trajectory either with gmxcheck or trjconv -dump -1 (this will print out 
the time of the last frame).

2- -skip # takes only every #th frame.

Best regards


Sebastian

On 29.01.2013 07:28, James Starlight wrote:
> Dear Gromac's users!
>
>
> I have long trajectory with small intervals between individual
> time-steps. Using editconf I'd like:
>
> 1- To extract last frame in pdb from my trajectory
> (e.g for extraction of the first frame I'm using but its not working
> with -dump -1 )
>
> 2- To convert my trajectory into xtc with larger time interval
> beetween snapshots. E.g on the initial trajectory I wrote snapshots
> with nstxout     = 1000 but I'd like to obtain output trajectory with
> nstxout     = 3000. How It could be done?
>
>
> Thanks for help,
>
> James
>

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Sebastian Breuers               Tel: +49-221-470-4108
EMail: breuerss at uni-koeln.de

Universität zu Köln             University of Cologne
Department für Chemie           Department of Chemistry
Organische Chemie               Organic Chemistry

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