molssi-mdi/mdi-ani-workshop

MDI TorchANI Tutorial

You can complete this tutorial by following the directions here. For easiest completion, open the starting repository using the Codespaces link above.

This is the starting repository for the tutorial on using the MolSSI Driver Interface to peform molecular dynamics simulations with TorchANI and LAMMPS.

To test this repository, first install mdimechanic

pip install mdimechanic

Run the following command to build the images:

mdimechanic build

Then run the following command to run the starting code for the tutorial

mdimechanic run --name ani-tutorial