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 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.

• Burning methane
• Water on an aluminum surface
• The Molecule Gun

Note

Additional ReaxFF tutorials can be found under Advanced tutorials and in the materials from the Advanced ReaxFF workshop on GCMC, fbMC, and parameterization.