Distribution of torsion angles: torsion.f

This utility computes distributions of torsion angles. Several torsion angles can be unified in a group, for which average distribution of the torsion angle is calculated. Distributions for several such groups can be built at a time. For each group, fraction of ``gauche'' and ``trans'' conformations is also printed in the output.

Compilation:

f77 -O3 -o torsion torsion.f tranal_base.f

Input parameters for this utility follow after the trajectory parameters in the following format:

• All the lines beginning with ``#'' after the end of trajectory section are considered as commentaries

• The first non-commentary line is the name of the output file

• The second line contains two integer numbers:

  1) number of groups of torsion angles 2) resolution (number of bins)

• The third line (a list of integer numbers) specifies how many torsion angles are in the each group

• In the next lines, site numbers of each torsion are given (four integer numbers for each torsion at each separate line). First, torsions of the first group are listed, then of the second one and so on.