PROTCLUS

1. PROTCLUS.sh

• Measures protein clustering vs time in a given MD simulation (XTC format of gromacs) and plots it using matplotlib;
• Provides a protein clustering score; irrespective of atomistic/ coarse-grained resolution.
• This shell script contains USAGE, INTRO, REQUIREMENTS, VARIABLES, RUN, and PLOT sections. Explore using a text editor for details.

2. PROTCLUS_avg.py

• For multiple simulation replicates, execute the shell script separately. This python script is to extract the average from all simulations and plot.