[gmx-users] Analysis of enssemble of MD trajectories

Justin Lemkul jalemkul at vt.edu
Fri Sep 21 11:57:37 CEST 2012

On 9/21/12 2:11 AM, James Starlight wrote:
> Dear collegues
> Thank for advices. Indeed Gromacs is able to analyse two trajectories
> with g_rms ( with the flags -f and -f2 ) but as the result I've obtain
> graph with one rmsd plot so I'm not sure about implementation of that
> method.
> So I think that the algorithm proposed by Justin was exactly what I
> need. But I'm not sure also how I could do such ploating of results of
> the different g_rms analyses to one common graph ( when I analyse new
> trajectory and save it by the -o result.xvg if the result.xvg was
> already exist the old graph is back up to the #result.xvg# etc ).

Choose new file names each time.  If you have, for instance, result1.xvg, 
result2.xvg, and result3.xvg, just load them in XmGrace:

xmgrace result*.xvg &

They will all appear in the same plotting area.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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