[gmx-users] index file subgroups

Justin A. Lemkul jalemkul at vt.edu
Wed Aug 24 23:09:14 CEST 2011

Elisabeth wrote:
> Hello,
> I am trying to figure out how to plot or obtain the average values of 
> Gyration radius from different subgroups of index file. index file 
> prompts for a single group and I need to calculate the averages for all 
> subgroup by hand.
> Is there any way to compute averages or plot all subgroups directly?

Write a loop to call g_gyrate for each group you wish to analyze.


> g_polystat -f *.trr -s *.tpr -o *.xvg -n *.ndx -w
> Thanks,
> Regards,


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


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