{"categories":[{"label":"Scientific/Engineering","url":"https://skillfed.io/packages/category/scientific-engineering/6"}],"enrichment":{"capability":"OpenMM is a Python wrapper for a C++ molecular dynamics simulation engine, providing both standalone simulation capability and a library interface for custom molecular modeling workflows.","skillfed_tags":["molecular-simulation","gpu-accelerated","scientific-computing"],"use_cases":["Run molecular dynamics simulations of proteins or other biomolecules with GPU acceleration for research or drug discovery workflows.","Build custom simulation pipelines by importing OpenMM as a library and defining custom forces or integrators.","Prototype and test new force fields or simulation algorithms without modifying the core C++ engine.","Perform high-throughput molecular simulations by leveraging GPU parallelization for ensemble studies.","Integrate molecular dynamics into larger computational chemistry or bioinformatics pipelines."],"what_it_does":"OpenMM is a molecular dynamics simulation toolkit that wraps a high-performance C++ engine, designed for researchers and developers who need to run biomolecular simulations. It can be used as a standalone application or imported as a library into custom Python code. The package emphasizes flexibility through custom forces and integrators, openness in its design, and high performance especially on modern GPUs.\n\nThe toolkit depends only on numpy and is distributed as pre-compiled wheels for multiple Python versions and platforms (macOS, Linux, Windows). Its medium install friction reflects the compiled nature of the underlying C++ engine, but pre-built wheels mitigate most installation complexity. Active maintenance and a recent release cycle suggest ongoing development and bug fixes.","worth_installing":"Yes, if you need molecular dynamics simulation capability. The active maintenance, permissive license, and broad platform support make it a solid choice. Medium install friction is expected for compiled scientific software and is well-mitigated by pre-built wheels. No known vulnerabilities. Verify Python version compatibility and GPU driver requirements before installation."},"id":"openmm","links":{"html":"https://skillfed.io/packages/openmm","md":"https://skillfed.io/packages/openmm.md","pypi":"https://pypi.org/project/openmm/"},"maintenance":{"status":"active"},"meta":{"latest_release":"2026-06-08","license_spdx":null,"license_treatment":"permissive","name":"OpenMM","python_support":"unspecified","summary":"Python wrapper for OpenMM (a C++ MD package)"},"popularity":{"monthly_downloads":182625,"position":10091,"tier":"top_15000"},"security":{"n_vulnerabilities":0},"version":"8.5.2"}