docker-openmm

dockerfile for openmm

Start jupyter on MacOS

docker run --rm -p 8888:8888 -e JUPYTER_ENABLE_LAB=yes -v "$PWD":/work matsunagalab/openmm

Run openmm on a Linux GPU machine

docker run --privileged -u $(id -u):$(id -g) -e CUDA_VISIBLE_DEVICES="0" --rm -v $(pwd):/work -w /work matsunagalab/openmm python -m simtk.testInstallation