[gmx-users] deciphering the output of g_helixorient ?

[maria goranovic]

Dear All

I am trying to use g_helixorient to calculate the tilt of a peptide. This
one is modeled with MARTINI.

I am selecting all backbone atoms of the 23-residue peptide as my index
group and am using g_helixorient as follows:

g_helixorient -s peptide.tpr -f peptide.xtc -n peptide.ndx -otilt tilt.xvg

The output tilt.xvg appears to contain a number for every residue at each
time step, with a starting and a trailing zero i.e. a 26-column (time + 0 +
23 values + 0)  file. Does one need to take an average over all residues?
How does on interpret the output?

Merry christmas to all.

-Maria

-- 
Maria G.
Technical University of Denmark
Copenhagen


-- 
Maria G.
Technical University of Denmark
Copenhagen
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