This Guide will be helpful if you want to do what took me endless nights to do all this without any guidance. Navigating these trenches alone. And trust me. ITS REWARDING IF YOU WANNA GO THAT WAY. But costs you a lot of mental space.

Note

1. This is just a practical guide get thing started. The Theoritical Insights and the interpretations can be accessed here.
2. Molecule/Structure/Compound/System, will be used interchangeably and all of them mean the same thing: The thing your 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 thing is different.

Why are we doing this?

To understand how Extraction works. This helps us understand the Binding Energy

$$ \Delta E_{\text{bind}} = E_{\text{Complex}} - \left( E_{\text{Component A}} + E_{\text{Component B}} \right) $$

Here I will be guiding you to install and run some simulations

What will be required?

Simple.