.. MDG Tutorial documentation master file, created by
   sphinx-quickstart on Thu Mar 12 15:18:41 2020.
   You can adapt this file completely to your liking, but it should at least
   contain the root `toctree` directive.

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 :ref:`sec_course`. You may find our advices
on how to start learning Python helpful as well :ref:`sec_hints`.

.. toctree::
   :maxdepth: 2

   source/first_thoughts
   source/install_how_to
   source/editors
   source/reads
   source/course
   source/intro_openmm/intro_openmm.ipynb
   source/md_exercises
   source/algosb
   source/hints
   source/attic

Indices and tables
==================

* :ref:`genindex`
* :ref:`modindex`
* :ref:`search`