/2D-free-energy-plots-and-similarity-calculation

Visualization of 2D distribution and calculation of the similarity between two 2D distributions

Primary LanguageJupyter Notebook

2D free energy plots and similarity calculation

This is an example of plotting 2d free energy surface and calculating overlap_coefficient (OC) of two 2D distributions. The input data is 1) met_chi1chi2.csv (chi1/chi2 dihedral angles of experimental data) 2) chirest10.c7eq.met.dat (chi1/chi2 dihedral angles of simulated data)

  • plot_freeenergy_chi1chi2.ipynb produces the 2D free energy surfaces of met_chi1chi2.csv and chirest10.c7eq.met.dat
  • overlap_coefficient.ipynb calculates OC between the two datasets