OpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular Simulation

TLDR

OpenMM is a software toolkit that enables molecular simulations across a variety of high‑performance computing architectures. The toolkit was designed to be extensible, allowing new hardware platforms and simulation features such as energy terms and integrators to be added easily. It employs a layered architecture where a reusable library abstracts hardware‑specific optimizations, and a top‑level environment runs simulations, making the API portable across all supported hardware. Current implementations provide GPU support through OpenCL and CUDA.

Abstract

OpenMM is a software toolkit for performing molecular simulations on a range of high performance computing architectures. It is based on a layered architecture: the lower layers function as a reusable library that can be invoked by any application, while the upper layers form a complete environment for running molecular simulations. The library API hides all hardware-specific dependencies and optimizations from the users and developers of simulation programs: they can be run without modification on any hardware on which the API has been implemented. The current implementations of OpenMM include support for graphics processing units using the OpenCL and CUDA frameworks. In addition, OpenMM was designed to be extensible, so new hardware architectures can be accommodated and new functionality (e.g., energy terms and integrators) can be easily added.