Examples for using AceFF neural network potential.

This python package provides an ASE calculator for AceFF and a OpenMM-ML potential implementaion.

There are 3 example notebooks in the examples folder. They can be run in Google Colab or locally.

• Single point energy calculator with ASE.
  • ./notebooks/aceff_single_point_calculation.ipynb
• Running MD for a small molecule in vacuum with OpenMM.
  • ./notebooks/aceff_MD_example.ipynb
• Running MD for a protein ligand complex using MM/ML mechanical embedding scheme with OpenMM.
  • ./notebooks/aceff_protein_ligand.ipynb

Python Environment for running locally

You will need to install:

• torchmd-net

and depending on which example

• openmm-torch openmm-ml
• ase

For the MD examples you will need a CUDA GPU.

The AceFF model files need to be downloaded from HuggingFace: https://huggingface.co/Acellera