SAXS analysis of molecular dynamics simulations.

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  • License Expression: GPL-3.0-or-later
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  • Author: MAICoS Developer Team
  • Maintainer: Philip Loche, Henrik Stooß, Alexander Schlaich
  • Tags Science , Molecular Dynamics , Confined Systems , MDAnalysis
  • Requires: Python >=3.11
  • Provides-Extra: examples
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Project description

Scatterkit

GitHub Actions Tests Job Status Code coverage Documentation of stable released version Documentation of latest unreleased version Powered by MDAnalysis

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.

Documentation

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

Installation

Install Scatterkit using pip:

pip install scatterkit

List of Analysis Modules

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

Contributors

Thanks to all contributors who make Scatterkit possible:

https://contrib.rocks/image?repo=maicos-devel/scatterkit

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  • Maintainer: Philip Loche, Henrik Stooß, Alexander Schlaich
  • Tags Science , Molecular Dynamics , Confined Systems , MDAnalysis
  • Requires: Python >=3.11
  • Provides-Extra: examples
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0.1.1

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