[gmx-users] swapping the co-ordinates

[David van der Spoel]

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
Ctrl-X-Ctrl-R-Ctrl-Y
this yanks it back. Now move the Z-coords to left of the Y.

-- 
David.
________________________________________________________________________
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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