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 introductory tutorials for using a pre-made MDI driver and for writing your own MDI Driver.