Run MACE-LES using OpenMM with the following steps.
export CONDA_OVERRIDE_CUDA=11.8mkdir NEWFILE
cd NEWFILE
git clone https://github.com/ChengUCB/mace.git mace_les
git clone https://github.com/ChengUCB/les.git
curl -o mace-les-openmm.yml https://raw.githubusercontent.com/ChengUCB/openmm-ml/main/mace-les-openmm.ymlmamba env create -f mace-les-openmm.yml
conda activate mace-les-openmm
cd mace_les
pip install -e .
cd ../les
pip install -e .One can obtain the template script for MD simulations.
curl -o NPT.py https://raw.githubusercontent.com/ChengUCB/openmm-ml/main/examples/MACE-LES/NPT.py