spectrumkit 0.1.0

Compute spectra from MD simulation data

Spectrumkit

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

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

Spectrumkit is maintained by the MAICoS developer team. Keep up to date with Spectrumkit 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 Spectrumkit.

Documentation

For details, tutorials, and examples, visit our official documentation. We also provide the latest documentation for the current development version of Spectrumkit.

Installation

Install Spectrumkit using pip:

pip install spectrumkit

List of Analysis Modules

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

Module	Description
DielectricSpectrum	Analyse dielectric spectrum of MDAnalysis atomgroup

Contributors

Thanks to all contributors who make Spectrumkit possible: