[gmx-users] swapping the co-ordinates

David van der Spoel spoel at xray.bmc.uu.se
Sat Dec 2 19:45:59 CET 2006

Dinesh Pinisetty wrote:
> Hello,
>       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.
>       I really appreciate any suggestions.
> Sincerely,
> Dinesh.
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No gromacs tool, unless you can express this as a series of rotations, 
in which you can do it with editconf.

Easiest is emacs.
Go to top left of X coords, type Ctrl-space
Go to lower right of X, type Ctrl-X-Ctrl-R-Ctrl-K
(this kills the rectangle)
Now go top right right of Z-coords) and type
this yanks it back. Now move the Z-coords to left of the Y.

David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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