[gmx-users] g_angle

[David]

On Tue, 2004-09-28 at 21:47, Bamidele Adisa wrote:
> hi,
> i'm trying to get the average dihedral angle using g_angle.
> how are the average dihedral angle and deviation calculated in gromacs?
> does gromacs use the absolute values of angles or just uses the real values 
> whether positive or negative?
It probably puts it with -180 to +180 first, but in general this is not
a good idea. You want to first take the cosine, then average and then
take the acos.
> thanks
> 
> ______________________
> Bamidele Adisa
> Dept of Chemical Engineering
> Clemson University
> Clemson, SC 29634-0909
> 864-654-0586
> ______________________
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-- 
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://xray.bmc.uu.se/~spoel
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