By Prasanna Kulkarni

This guide will be helpful if you want to do what took me endless nights to do without any guidance. Navigating these trenches alone. And trust me, IT’S REWARDING IF YOU WANNA GO THAT WAY. But it costs a lot of mental space.

Table of Contents

Note

1. This is just a practical guide to get things started. The theoretical insights and interpretations can be accessed here.
2. Molecule/Structure/Compound/System will be used interchangeably and all of them mean the same thing: the thing you are working with.

What are we doing?

Simple answer:

We are predicting and explaining how atoms interact based on energy, orbitals, and electrostatic fields.

This is not molecular dynamics. That is different.

Why are we doing this?

To understand how supramolecular chemistry works. Meaning, the molecules held together by NON-COVALENT INTERACTIONS/FORCES.

Here, I will be guiding you to install and run some Quantum Chemical Calculations and Visualizations to get you started.

What will be required?

Simple.

1. Avogadro - A tool to build molecules and arrange them in 3D space and as a base.
2. obabel - To safely convert files.