[gmx-users] Re:writing xtc file from trr file

[Florian Dommert]

JMandumpal wrote:
>
>  
> >Dear all,
>
> >While running a job, since there was space problem I could not write
> the xtc files. Now when I do the analysis and use the trr file it
> reports the >time values after every 5ps i.e. 2000, 2005, 2010 etc.
> However I wish to >write the xtc file using trjconv such that the
> timestep is reported >after every picosecond.
> >Is this possible or do I need to rerun the entire simulation again to
> >get the xtc file?
>
> >Regards,
> >Priyanka.
>
>
> Well, How about trying this command:
>
> trjconv -f *.trr -o *.xtc
>
> regards,
> Jestin Mandumpal
>
>
>
> ICL
> <http://adworks.rediff.com/cgi-bin/AdWorks/click.cgi/www.rediff.com/signature-home.htm/1050715198@Middle5/2076213_2068813/2076295/1?PARTNER=3&OAS_QUERY=null>
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>
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Hello,

 it depends on the setup of you MD in the mdp file. But it seems that
your saved only every 5ps the information, so trjconv will not be able
to produce a file with timesteps of 1ps. Just look into your mdp file
and you will find the answers.

Best Regards

Flo

-- 
Florian Dommert
Dipl.-Phys.

Computational and Theoretical Softmatter & Biophysics group

Frankfurt Institute for Advanced Studies
Johann-Wolfgang-Goethe University

Ruth-Moufang-Str. 1
60438 Frankfurt am Main

Phone: +49(0)69 / 798 - 47522
Fax:   +49(0)69 / 798 - 47611

EMail: dommert at fias.uni-frankfurt.de
Home: http://fias.uni-frankfurt.de/~simbio/Florian_Dommert

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