Molecular Simulation - Introduction

This is a collection of documents describing selected introductory topics in molecular simulation. They were initiated by converting to LaTeX the MSWord files that are used as part of the course CE 530 Molecular Simulation, taught at the University at Buffalo (http://www.eng.buffalo.edu/~kofke/ce530/)

Contributions and suggestions are welcome; the hope is that with work and contributions from the community this can ultimately serve as a valuable community resource that will be of use in a range of courses.

Layout and contents

Currently this repository consists of source materials (LaTeX and figures) as well as final PDF files of the different components.

Table of Contents

(Links here go to the LaTeX source but are followed by a link to the PDF, with certain exceptions (such as the glossary) where the document is in Markdown formatted text.)

• Glossary: Glossary of terms used.
• Physical quantities in molecular simulation (PDF): Deals with the types of quantities encountered in molecular simulations, as well as units, dimensions, and scaling.
• Hard sphere molecular dynamics (MD) (PDF): Introduces the concepts and methods needed to perform molecular dynamics simulations of hard spheres to introduce some basic concepts via familiar mechanics.
• A lightning introduction to statistical mechanics (PDF): Gives a brief introduction to statistical mechanics as it relates to our subject material.

Author

• David Kofke, University at Buffalo

Acknowledgments/Contributors

• David Mobley, University of California, Irvine; contributed to organization of material.

Getting involved

If you want to get involved, feel free to use the issue tracker to ask questions, point out issues that need addressing or suggest references. Alternatively, make edits you would suggest and open up a pull request asking us to merge these in.