OpenMM: A Toolkit for Biomolecular Modeling and Simulation

OpenMM is a widely used toolkit for molecular simulation and modeling (>1.4 million downloads, >2400 citations). It provides a unique combination of excellent performance on GPUs and extreme flexibility. Through a mix of Python scripting, custom forces, custom integrators, PyTorch integration, and plugins, it allows users to define entirely new algorithms, force fields, and simulation protocols that in other packages would require far more effort and/or code changes to the core library. It is used both as a standalone simulation package, and as an internal simulation engine within other important projects such as AlphaFold2 and Folding@home. This funding will provide additional software engineers to support the developer and user community, adding new features requested by users, optimizing for new types of hardware, developing training resources, etc. Their responsibilities will include: 1. Implementing new features, particularly ones requested by the user community. 2. Helping with ongoing maintenance activities that are essential to supporting a thriving community, such as fixing bugs, writing test cases, building packages, and writing documentation. 3. Leverage community development resources by assisting users who wish to write their own plugins, including design, implementation, packaging, and distribution. 4. Supporting users and community developers on the Github forum.