Setup

Create a conda environment and activate it:

conda create --name jaxidp python=3.11
conda activate jaxidp
conda install pip

Now, make sure all required libraries are available:

pip install -r requirements.txt

To be able to use the environment in Jupyter run

python -m ipykernel install --user --name myenv --display-name "Python (myenv)"

Install GPU JAX using

pip install -U "jax[cuda12]"

First steps

Consider the notebook notebooks/run_simulation.ipynb. It provides a basic guide as to how simulations are executed.

Sources

• TIP3P model parameters: TIP3P water model
• Scattering lengths: Neutron scattering lengths and cross sections
• Sassena: Sassena