[gmx-users] Analysing of the trajectory using editconf
breuerss at uni-koeln.de
Tue Jan 29 09:43:07 CET 2013
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.
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,
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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D-50939 Köln D-50939 Cologne, Federal Rep. of Germany
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