[gmx-users] swapping the co-ordinates
Mark.Abraham at anu.edu.au
Sat Dec 2 22:14:02 CET 2006
Dinesh Pinisetty wrote:
> I am curious to know if its possible to swap the co-ordinates in .gro
> file, using GROMACS. I have a .gro file, now I want to swap 'x' and 'z'
> co-ordinates keeping the 'y' coordinates same.
Now that I think about it, literally cut and paste is easiest... but not
in the way that you think!
You'll need to go and measure the column widths by hand, but here's what
you want to do...
cut -c 1-10 file.gro > prefix.txt
cut -c 11-20 file.gro > x.txt
cut -c 21-30 file.gro > middle.txt
cut -c 31-40 file.gro > z.txt
cut -c 41-50 file.gro > end.txt
paste -d '' prefix.txt z.txt middle.txt x.txt end.txt > new.gro
Ta-da. Use "man cut" and "man paste" for more info.
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