Umbrella Sampling for Free Energy Calculations (PMF Analysis) | GROMACS Tutorial Part 10

Welcome to Part 8 of the GROMACS Tutorial Series! In this advanced tutorial, we focus on Umbrella Sampling—a powerful method to calculate free energy profiles along a defined reaction coordinate (e.g., ligand unbinding, domain movement, etc.) using GROMACS. 🧪 This tutorial is ideal for researchers and students working in computational chemistry, drug design, structural biology, and biophysics. Link to download files: https://github.com/MaddyList/Umbrella... 📌 Recommended to watch previous parts for foundational knowledge: Part 9: KALP15 in DPPC | Membrane Protein MD Simulation Part 8: Lysozyme in Water Part 7: PCA (Principal Component Analysis) Part 6: MM-PBSA & MM-GBSA Part 2–5: Protein-Ligand MD Simulations & Analysis Part 1: Installation of Gromacs 📉 Get insights into binding/unbinding pathways, transition states, and reaction mechanisms—all with GROMACS and Umbrella Sampling!