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LAMMPS Step

  • Getting Started
  • User Guide
  • Developer Documentation
  • API Documentation
    • Development Team
    • History
    • SEAMM Documentation
    • MolSSI
  • GitHub
  • Twitter
  • Getting Started
  • User Guide
  • Developer Documentation
  • API Documentation
  • Development Team
  • History
  • SEAMM Documentation
  • MolSSI
  • GitHub
  • Twitter

Section Navigation

  • Installation
  • Usage
  • Contributing
  • Campaigns
    • LAMMPS + MOPAC/xTB QM-MD via MDI
      • Phase C – LAMMPS driver: read _model_chemistry, launch the MDI engine
      • Phase C runbook – manual end-to-end verification of QM-MD via MDI
    • Machine-learned forcefields: one engine, chosen by configuration
      • NOTES A – How a model reaches its engine
      • NOTES B – GPUs, tasks, and what the scheduler is telling us
      • NOTES C – The LAMMPS environment, and what belongs in it
    • Forcefields as model chemistries: retiring the Forcefield step
      • The plan
      • Phase A: classical forcefields and ReaxFF (2026-10-12)
      • Phase B: machine-learned forcefields (2026-10-12)
  • Developer Documentation

Developer Documentation#

Contents:

  • Installation
    • Stable release
    • From sources
  • Usage
  • Contributing
    • Types of Contributions
    • Get Started!
    • Pull Request Guidelines
    • Tips
  • Campaigns
    • LAMMPS + MOPAC/xTB QM-MD via MDI
    • Machine-learned forcefields: one engine, chosen by configuration
    • Forcefields as model chemistries: retiring the Forcefield step

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