[gmx-users] Dihedrals calculations ...

David van der Spoel spoel at xray.bmc.uu.se
Tue Apr 30 00:03:55 CEST 2002

On Mon, 29 Apr 2002, Xavier Periole wrote:

>the use of :
>g_angle -type dihedral -f traj.xtc -ov
>The plot of the output file angaver.xvg gives me the
>angle the value a the whatever angle I am interested in,
>in function of time, right !
>The problem I have is that the value reaches the value
>of 1000. No mistake in taping the value.
It's periodicity in action. Your dihedral just rotates in one direction
all the time. If you don't like this, take the acos(cos(angle)) in xmgrace

>How come ??? Any suggestion !!!
>By the way if I use the option -dt 50, the problem disappears.
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Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

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