Post Simulation Analysis: Part 4

Welcome to this step-by-step tutorial on performing Principal Component Analysis (PCA) and constructing the Free Energy Landscape (FEL) using GROMACS protein simulation data! 🎯

In this hands-on session, you’ll learn how to:

Extract essential motions from a GROMACS trajectory via PCA

Generate eigenvectors and project trajectories along principal components

Plot and interpret the free energy landscape using Origin and QtGrace

Whether you're a beginner or an intermediate user, this video will guide you through each step—from trajectory preprocessing to insightful visualization of conformational dynamics. Perfect for molecular dynamics enthusiasts, researchers, and students looking to analyze large-scale motions in proteins.

📌 Tools used: GROMACS, Origin, QtGrace
📂 Link for python script : xpm2txt.py
https://drive.google.com/file/d/1D84aJMqIKPz1QbIrJQXlqqehgeD5_rT2/view?usp=drive_link
🔔 Don’t forget to like, comment, and subscribe for more computational biology tutorials!

#GROMACS #PCA #Free Energy Landscape #QtGrace #Origin Software

Видео Post Simulation Analysis: Part 4 канала Virtual Drug Design Simulations