OpenMM

OpenMM is a high-performance toolkit for molecular simulation, engineered to provide both a low-level C++ library for high-speed computation and a high-level Python API for ease of use. In the 2026 landscape of computational drug discovery, OpenMM serves as the foundational engine for AI-integrated molecular dynamics (MD). Its architecture is uniquely flexible, allowing researchers to implement custom force fields and integrate machine learning potentials via libraries like OpenMM-ML. It supports a wide range of hardware, including NVIDIA (CUDA), AMD (OpenCL), and Apple Silicon (Metal), ensuring high throughput for large-scale biomolecular simulations. By utilizing mixed-precision arithmetic, OpenMM achieves significant speedups without compromising physical accuracy, making it the preferred choice for simulating protein folding, ligand binding, and membrane dynamics. Its modular design allows it to function as a standalone application or as a library integrated into larger pipelines like folding@home or commercial pharmaceutical workflows.