What is Scatterkit

Scatterkit is an object-oriented python toolkit for analysing scattering of fluids from molecular simulations. Combined with MDAnalysis, Scatterkit can be used to extract X-ray scattering data from trajectory files, including LAMMPS, GROMACS, CHARMM or NAMD data. Scatterkit is open source and is released under the GNU general public license v3.0.

Scatterkit is a tool for beginners of molecular simulations with no prior Python experience. For these users Scatterkit provides a descriptive command line interface. Also experienced users can use the Python API for their day to day analysis.

Scatterkit is maintained by the MAICoS developer team. Keep up to date with Scatterkit news by following us on Twitter. If you find an issue, you can report it on GitHub. You can also join the developer team on Discord to discuss possible improvements and usages of Scatterkit.

Currently, Scatterkit supports the following analysis modules (alphabetically):

Module	Description
DiporderStructureFactor	Structure factor for dipoles
RDFDiporder	Radial distribution function between dipoles
SAXS	Small angle X-ray scattering