The MAICoS Development Team creates and maintains 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 mission is to provide the scientific community with accessible, powerful, and well-documented software packages that enable researchers to extract meaningful insights from molecular simulations and allow to follow the F.A.I.R. priciples.

We develop tools that work seamlessly with popular MD simulation packages (LAMMPS, GROMACS, CHARMM, NAMD) and are built on top of MDAnalysis, ensuring compatibility and ease of use for both beginners and experienced users.

• Open Science: All our software is open source under the GNU General Public License v3.0
• User-Focused: We design for both Python beginners (CLI) and advanced users (Python API)
• Well Documented: Comprehensive documentation with tutorials and examples
• Community-Driven: We value contributions and feedback from our users

We currently develop and maintain the following Python packages for molecular dynamics analysis:

Our flagship package for analyzing the structure and dynamics of interfacial and confined fluids. MAICoS provides a comprehensive toolkit for extracting density profiles, dielectric constants, structure factors, and transport properties from molecular simulations.

Key analysis modules:

• Density profiles (planar, cylindrical, spherical)
• Dielectric properties
• Dipolar order parameters
• Velocity and temperature profiles
• Pair distribution functions (PDF)
• Kinetic energy analysis

Installation:

pip install maicos
# or
conda install -c conda-forge maicos

Documentation: maicos-analysis.org

A tool for solvating confined geometries in molecular dynamics simulations. Solvate makes it easy to prepare systems with complex geometries for MD simulations.

Currently in development

SAXS (Small-Angle X-ray Scattering) and other scattering analysis tools specifically designed for molecular dynamics simulations. ScatterKit helps researchers compute structure factors and scattering intensities from MD trajectories.

Currently in development

Spectral analysis tools for molecular dynamics simulations, enabling frequency-domain analysis of various properties.

Currently in development

A data repository containing example datasets, test files, and tutorials for use with MAICoS and related packages.

We welcome users, contributors, and collaborators from around the world!

• Ask Questions & Discuss: Join our Discord Server
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We welcome contributions from the community! Whether you're interested in:

• Reporting bugs or requesting features
• Contributing code or documentation
• Sharing your use cases and examples
• Helping other users

All our software is open source and released under the GNU General Public License v3.0.

Our work is powered by MDAnalysis and made possible by the contributions of our amazing community.

_{This repository contains organization-wide GitHub configuration and resources for the MAICoS Development Team.}