Practical Molecular Simulations
Welcome to the official course resources for “Molecular Simulations for Engineers” (also known as “Advanced Molecular Simulations”) at Rowan University.
I personally like to call this course “Practical Molecular Simulations” because our primary goal is to bridge the gap between theoretical statistical mechanics and the actual day-to-day work of running simulations on high-performance supercomputers.
Whether you are a student currently enrolled in the class or a visitor from the internet interested in learning, you are welcome here!
About This Course¶
The world of molecular simulations is vast—spanning from quantum chemistry to coarse-grained biological models. A single course cannot cover everything.
Our Aim:
Fundamentals: Provide a practical introduction to the physics governing molecular motion.
Hands-on Skills: Teach the actual workflow of setting up, running, and analyzing simulations using modern tools.
Getting Started: Help you overcome the initial steep learning curve so you can apply these tools to your own engineering or scientific problems.
Disclaimer & Contact¶
These resources are built to support the class, utilizing a combination of lecture materials, official documentation, and AI-assisted drafting tools.
We hope these notes, tutorials, and guides help you unlock the power of the “Computational Microscope.”
Table of Contents¶
Use the sidebar to navigate the course materials:
Lecture Notes: Theory and fundamental concepts.
Tutorials: Step-by-step guides for LINUX, HPC, and Simulation Engines.
Assignments: Coursework and problem sets (for enrolled students).