MolSSI Driver Interface TorchANI Tutorial

The MolSSI Driver Interface (MDI) project provides a standardized API for fast, on-the-fly communication between computational chemistry codes. Traditionally, enabling communication between various computational chemistry codes has required a cumbersome process of writing and reading files to disk. The MolSSI Driver Interface (MDI) project offers a streamlined API that facilitates direct, on-the-fly communication between different programs. With MDI, researchers can now seamlessly link multiple computational tools using a Python or C++ script, bypassing the need for intermediate files.

This tutorial will walk you through creating an MDI Driver that uses [TorchANI]() and [LAMMPS]() to perform a molecular dynamics simulation.