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.

Contents

• FastMDXplora usage examples
  • Command-line interface
  • Config file format
  • Python API
  • Cross-run comparison report
  • Reproducibility

Quick links

• GitHub repository

• PyPI: fastmdxplora

• PyPI: fastmdx (alias)

• Foundational paper (JCC 2026)

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