Installation

Set up StreaMD with the provided conda environments and install the Python package.

Requirements

  • Conda (or Mamba) to create the supplied environments

  • GPU-enabled machines should use env_gpu.yml; CPU-only machines should use env.yml

  • Access to Gaussian if you plan to run Gaussian-dependent workflows

Install

# Create environment (choose one)
conda env create --file env.yml -n md
# OR
conda env create --file env_gpu.yml -n md

conda activate md

# Install StreaMD
pip install streamd
# or the latest from GitHub
pip install git+https://github.com/ci-lab-cz/streamd.git

Verify

run_md -h
run_gbsa -h
run_prolif -h

If the commands print their help text, your installation is ready.

Next steps: see Input Preparation for input prep and Running Molecular Dynamics for running simulations.