Examples

The examples folder on gitlab contains serveral simple examples that demonstate how to use dynasor. Specifically, these examples illustrate the analysis of an elemental liquid (molten Al), an elemental crystal (fcc Al), as well as a compound (molten sodium chloride).

In setting up these examples, suitable parameters were chosen for the MD simulations that provide physically sound (albeit not necessarily highly converged) results. In practice, it is strongly recommended to carefully test the effect of e.g., system size, sampling time, spacing of snapshots, possibly potential/force field, and dynasor averaging parameters.

The MD simulations that are analyzed here were carried out using the lammps code. The input files used to generate the trajectories are included for reference and can be found in the examples directory.

There are also more extensive examples available in the repository dynasor-examples.

Contents

• Liquid and Solid Aluminium
• Molten Sodium Chloride