[gmx-users] re-sort frames by RMSD

andrea andrea.spitaleri at iit.it
Fri Mar 28 11:46:52 CET 2014

you could try to sort rmsd.xvg as suggested previously using sort 
command. then extract all the frames from your trajectory (-skip 1 -sep) 
and then concatenate them again following the rmsd sorted.
in perl/python you could exploit hash/dictionary approach to have 
order_id -> rmsd_value fixed.

hope it helps


On 28/03/2014 11:10, unitALX wrote:
> Hello Joao!
> Thanks for the info! Actually, I want to re-sort the actual frames in the
> trajectory.
> --
> View this message in context: http://gromacs.5086.x6.nabble.com/re-sort-frames-by-RMSD-tp5015416p5015450.html
> Sent from the GROMACS Users Forum mailing list archive at Nabble.com.

Andrea Spitaleri PhD
D3 - Drug Discovery & Development
Istituto Italiano di Tecnologia
Via Morego, 30 16163 Genova
cell: +39 3485188790
ORCID: http://orcid.org/0000-0003-3012-3557

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