External Control & Scripting

This section enables Siesta's powerful Lua scripting interface. Instead of using Siesta's built-in drivers for molecular dynamics or relaxation, you can write a custom Lua script to control the simulation workflow.

This allows for highly complex simulations, such as non-equilibrium dynamics, custom thermostats, applying complex external fields, or performing on-the-fly analysis. When enabled, you must provide the name of the script, and the main MD.TypeOfRun is set to 'LUA'.