Exercises
We will present you a selection of application examples to demonstrate the functionlaities of xtb program suite.
Of course, there are far more options and applications than we can showcase within the given timeframe.
Input.
The molecular geometries are usually predefined and provided to you beforehand.
However, additional input files will need to be created by you.
Please make sure to create a new directory for each exercise to keep your files organized.
Settings.
Due to the time limitation of this workshop most of the applications will be conducted with the GFN force field (GFN-FF).
The speed up compared to GFN2/1-xTB is roughly a factor of 102 – 103.
If not specified otherwise, the default criteria will be used.
Optional exercises.
There are several optional exercises that require more time and effort.