ATOMISTICA

Educational materials

course: Molecular Modeling 101

🚀 Introducing Molecular Modeling 101: Your Beginner’s Guide to Molecular Modeling!

Are you interested in molecular modeling but unsure where to start? Molecular Modeling 101 is designed to guide you through the fundamental and most important principles used in molecular modeling. Whether you’re a student, researcher, or science enthusiast, this course will help you build a solid foundation in predicting molecular properties, exploring chemical interactions, and understanding the power of computational methods in molecular science and materials research.

🧪 No Expensive Software Needed!

One of the best things about this course? No specialized software or powerful computers are required! All calculations will be performed using the online tools of atomistica.online 2025.

🔧 Prerequisites? Just the Basics!

All you need to follow along is:
✅ A simple text editor (like Notepad)
✅ An internet connection & web browser

This course is designed to be accessible and hands-on, making molecular modeling approachable for everyone, even those with no prior experience.

🔬 Get ready to explore the exciting world of molecular modeling in a simple, intuitive, and interactive way! Stay tuned for more updates! 🚀

Part 1 - What is Molecular Modeling

Short chapter about basic elements of molecular modeling.

Part 2 - Single-Point Energy Calculations

Chapter dedicated to single point energy calculations

Part 3 - Geometrical Optimizations

Chapter dedicated to geometrical optimizations – finding equilibrium geometries.

Part 4 - Vibrational Frequencies

Chapter dedicated to vibrational frequencies

Part 5 - Property calculations

Chapter dedicated to calculations of selected properties