Practical Molecular Simulations#
Our aim for the molecular simulations part of this course is for everyone to be able to run simulations relevant to your research. Most of the molecular simulation codes are run on computer clusters or so-called super computers. This is a Jupyter book that will be used throughout the course. This is by no means a comprehensive guide to molecular simulations. But I hope this will help you get started.
Please report if you find any errors. We will improve this document together so that the next set of users can benefit from it.
Before we start with the lectures, please use the instructions in the prerequisites section to do the following
Get an account on Adroit computer cluster
Make yourself familiar with
Adroit cluster
Linux
Python jupyter notebook interface
Instructions for the above can be found in the prerequisites section. After you are done with the above go to the exercise 0 and perform the tasks mentioned there.