Specific application guides

Here we will share some guides on getting started with some specific applications. In many cases there are multiple ways to accomplish things so you can treat these pages as a starting point. If you found a good guide elsewhere which you successfully followed or if you would like your own guide added please feel free to let us know.

Note

Any included jobscripts are generic and so you will need to insert your specific details for them to function correctly.

Tip

In each section there may be an example module load command. Newer versions of the applications may be available so please try the command module spider NAME where ‘NAME’ is the software to search for, and you will be presented with the currently available list.

• AlphaFold
• Amber
• Apptainer (Singularity)
• AtChem 2
• Gaussian
• Gurobi
• Jupyter notebooks
• Llama.cpp
• Mathematica
• MATLAB
• MongoDB
• R
• Relion
• VASP
• VOX-FE
• VSCode