[[systems]] section

Let’s talk about how you can set up your system. The system contains information about:

• the configuration, i.e. the positions (and velocities) of your atoms;
• which atoms are connected (bonded) to form molecules;
• how atoms will interact with each other;
• and the simulation cell (i.e. volume).

All these details are listed after the [[systems]] keyword.

• Setting the initial configuration
• Initializing velocities
• Setting the simulation cell