Eastman P, Friedrichs MS, Chodera JD, Radmer RJ, Bruns CM, Ku JP, Beauchamp KA, Lane TJ, Wang LP, Shukla D, Tye T, Houston M, Stich T, Klein C, Shirts MR, Pande VS.
Journal of Chemical Theory and Computation (Jan 2013)
This paper discusses OpenMM 4, powerful and adaptable library for molecular dynamics, is one of the key components behind our current GPU FahCores. A more recent release, OpenMM 5, powers the upcoming FahCore 17 (Zeta). We are looking forward to OpenMM 5.1, which should be a big release from the user’s perspective and offers a lot of exciting scientific features.
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.