ReaxFF-GUI tutorials

This section contains tutorials that show you how to use ReaxFF via the ReaxFF-GUI. As the ReaxFF-GUI is very similar to the ADF-GUI, we will focus here on ReaxFF specific features.

If you are not familiar with the ADF-GUI (or the ReaxFF-GUI), please have a look at the Introduction and ADF-GUI Overview tutorials.

For example, it will show you how to start the ReaxFF-GUI, and how to manually edit molecules.

The first tutorial provides you with an overview over all relevant GUI modules. It will create a mixture of methane and oxygen, and burn it. This will clearly demonstrate that ReaxFF can handle reactions.

The second tutorial will show you how to set up a more complex system and how to use some of the advanced features of ReaxFF. In setting up the system you will also find out how to create an aluminum surface.

Tutorial 1: Burning methane
Step 1: Start ReaxFFinput
Step 2: Create a methane / oxygen mixture
Step 3: Prepare for burning: set up the simulation
Step 4: Burn it: run the simulation
Tutorial 2: Water on an aluminum surface
Step 1: Start ReaxFFinput
Step 2: Creating the surface
Step 3: Add solvent
Step 4: Set up the simulation, including a temperature regime
Step 5: Run the simulation
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