turn_GLN_ids_3turn.py file computes each residue number of the beta turns. These residues will not be used in analyzing the system.
The output is used in the mycommands.sh file in the "gmx make_ndx" command
mycommands.sh file is used for energy and chi dihedral analysis for each simulation carried out.
analysis.ipynb jupyter notebook file is used to further analyze and compare the energy terms, chi dihedrals of the systems.
This file contains both python and bash commands.
chi13plotting.sh is used to plot of all data points of chi1 vs chi3 in gnuplot of each simulation
Further explanation may be found inside each code files