[gmx-users] Dihedrals calculations ...

Nguyen Hoang Phuong phuong at theochem.uni-frankfurt.de
Mon Apr 29 22:31:27 CEST 2002

> 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.

1000, that is OK, why not? You can write a small program to compute this
angle if you want, I have the code.

> How come ??? Any suggestion !!!
> By the way if I use the option -dt 50, the problem disappears.
> Thanks
> Xavier
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