We develop open-source Python tools for preparing and analyzing molecular dynamics simulations, focusing on studies of interfacial and confined systems while also offering powerful tools for the calculation of spectra or scattering profiles. Our packages are built on MDAnalysis and follow the F.A.I.R. principles.
MAICoS — Molecular Analysis for Interfacial and Confined Systems
Analysis of structure and dynamics of interfacial and confined fluids: density profiles (planar, cylindrical, spherical), dielectric properties, dipolar order parameters, velocity and temperature profiles, pair distribution functions, and kinetic energy analysis.
pip install maicos # or: conda install -c conda-forge maicosDocs: maicos-analysis.org
Solvate (in development)
Solvation of confined geometries for MD simulation preparation.
ScatterKit (in development)
SAXS and scattering analysis (structure factors, scattering intensities) from MD trajectories.
SpectrumKit (in development)
Spectral analysis tools for frequency-domain properties from MD simulations.
Example datasets, test files, and tutorials.
Questions, discussions, and feedback are welcome on our Discord server. For updates and announcements, follow us on X (Twitter).
All software is released under the GNU General Public License v3.0.
