[gmx-users] Re:Re: helix tilt
Mark Abraham
Mark.Abraham at anu.edu.au
Sat Dec 5 02:30:14 CET 2009
Stefan Hoorman wrote:
>
> Stefan Hoorman wrote:
> > How can I calculate the angle between a helix inserted in a
> membrane and
> > the axis perpendicular to the surface of the membrane. I have tried
> > using g_helixorient, but the graphs all come as a straight line
> in zero.
>
> See -z in g_sgangle -h
>
> Mark
>
>
> Thank you for the tip, but again I faced a problem. I could only analyse
> using g_sgangle with an index group containing 3 atoms. Then the problem
> is, since my helix not only tilts, but also it bends a little back and
> forth, the angle between it and the z axis will vary greatly depending
> on which three atoms I choose. I imagined that by choosing three alpha
> carbon atoms every four residues would give me a good outcome, but it
> turns out that the angle changes a lot, and I am guessing it is because
> of this bending movement. When I say "changes a lot" I mean; it starts
> at 0º and gets up to 50º, which i imagine to be a little bit too much.
> Would there be a better way to calculate this?
g_principal will calculate the axes of inertia, from which you can
calculate the angle with the Z-axis.
Mark
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