Getting Started#

There are two main ways you may use MDI: by running a pre-made MDI driver or by writing your own MDI driver.

The MDI API is sufficiently general to support a wide variety of techniques, including

  • Quantum Mechanics/Molecular Mechanics (QM/MM)

  • ab initio molecular dynamics (AIMD)

  • Machine learning

  • Advanced sampling

  • Path integral molecular dynamics (PIMD)

  • and many more!

This section provides an introductory tutorial for using a pre-made MDI driver for ab initio molecular dynamics.

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