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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