GitHub - pushyaraga12/Post-processing-MD-trajectory: A collection of Jupyter notebooks and tools for analyzing water behavior and protein-ligand interactions from molecular dynamics (MD) simulations. Includes scripts for water residence time, density mapping, contact analysis, and visualization using MDAnalysis.

Post processing MD trajectory Water Analysis

Protein-Ligand Interaction

Percentage of Specific interaction (Hydrogen bond and hydrophobic interaction tracking)
Atom wise Contact maps of Ligand over time
Ligand residence time
Ligand torsional angle changes

Name		Name	Last commit message	Last commit date
Latest commit History 2 Commits
Protein-ligand.ipynb		Protein-ligand.ipynb
README.md		README.md
dynamic_water_res_time.ipynb		dynamic_water_res_time.ipynb
torsion.py		torsion.py
water_analysis.ipynb		water_analysis.ipynb

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