# FastMDXplora documentation

> Fully Automated SysTem for Molecular Dynamics eXploration

FastMDXplora is a project-level orchestrator for end-to-end molecular dynamics studies, coordinating four phases — setup, simulation, analysis, and reporting — under a single Python class and a single CLI invocation.

```{toctree}
:maxdepth: 2
:caption: Contents

usage_examples
```

## Quick links

- [GitHub repository](https://github.com/aai-research-lab/FastMDXplora)
- [PyPI: fastmdxplora](https://pypi.org/project/fastmdxplora/)
- [PyPI: fastmdx (alias)](https://pypi.org/project/fastmdx/)
- [Foundational paper (JCC 2026)](https://doi.org/10.1002/jcc.70350)

## Citation

> Aina, A.; Kwan, D. *FastMDAnalysis: Software for Automated Analysis of Molecular Dynamics Trajectories.* J. Comput. Chem. **2026**, 47, e70350. DOI: [10.1002/jcc.70350](https://doi.org/10.1002/jcc.70350)