[gmx-users] A question on x, y axis of order parameters (g_order)

David spoel at xray.bmc.uu.se
Mon Mar 22 20:49:01 CET 2004

On Mon, 2004-03-22 at 19:49, Hwankyu Lee wrote:
> Dear, gmx-users,
> I'm using g_order to get order parameters, and could look atreasonable
> results based on z-axis.
> However, I'm curious about order parameter results of x,y axis. Ithink
> they should be symmetrical, due to thetaX = 90 - thetaY, but itdoesn't
> look like what I expected. Especially, theta values from Sx,Sy were
> not matching to each other.
> The gromacs manual explains that "the parameters Sx and Sy are
> definedin the same way".   Sx and Sy are calculated by different
> ways?? Could you give me any explanation on that?
This code is quite old. I'm not aware of any grave errors in it though,
but please check src/tools/gmx_order.c

> best,
> Hwankyu.
David van der Spoel, PhD, Assist. 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://xray.bmc.uu.se/~spoel

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