a mixture of nitric acid and hydrochloric acid.

a small library for running simulations and performing machine learning tasks on Molecular Mechanics systems.

an example on how to convert OpenMM System objects to jax potential energy functions is here and an example on how to run a simulation with PBCs is here.

The codebase is subject to change.

mamba create --name aquaregia -c conda-forge jax-md openmmtools rdkit tqdm matplotlib jupyterlab
pip install flax
pip install haiku

Project based on the cookiecutter data science project template. #cookiecutterdatascience