[gmx-users] Analysing of the trajectory using editconf
jmsstarlight at gmail.com
Tue Jan 29 10:13:37 CET 2013
Sebastian, thanks works perfect!
2013/1/29 Sebastian Breuers <breuerss at uni-koeln.de>:
> 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
> 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
> Greinstraße 4 Greinstraße 4
> Raum 325 Room 325
> D-50939 Köln D-50939 Cologne, Federal Rep. of Germany
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