Welcome to the Python tutorial by the Molecular Dynamics Group!

Jan Joswig (jan.joswig@fu-berlin.de)

with contributions by: Marco Manni, Bettina Keller

Note

This site is currently under construction. Please use the temporary content with care.

If you are new to Python or programming in general and you have taken an interest in Molecular Dynamics and Computational Chemistry, this site is for you. It is in particular designed for (chemistry) students who …

  • … attend the lecture “Molecular Dynamics” at Freie University Berlin

  • … want to do a research internship in the MDG group

  • … want to get up to speed with Python to solve their day-to-day problems

With this tutorial we basically want to make your first steps into the world of Python easier. It is not intended as a comprehensive programming course or encyclopedia. We rather want to introduce you to cherry-picked aspects of the language and useful features from the perspective of a theoretical chemist. Most importantly we try to point you to the right references where you can read up on various Python-related topics and hope we can help you to avoid a few of the common pitfalls in beginning to use Python. If you are looking for the Python course, jump right to Tutorial. You may find our advices on how to start learning Python helpful as well Hints.

Indices and tables