Journal of Chemical Theory and Computation· 2012Q1
OpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular Simulation
- 756citations
- Q1SCImago
- 2012year
Short summary
OpenMM 4 offers a hardware-independent API for high-performance molecular simulations, supporting GPUs via OpenCL and CUDA, and designed for extensibility.
AI-generated from the title and abstract; the full text is not read.
Key points
- Provides a hardware-independent API for molecular simulations.
- Supports GPU acceleration through OpenCL and CUDA.
- Features a layered architecture for reusability and extensibility.
- Allows new hardware architectures and functionalities to be added easily.
AI-generated from the title and abstract; the full text is not read.
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.
The authors' abstract, as published at the source. Journal of Chemical Theory and Computation, 2012 · DOI ↗
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Field: Hardware and Architecture
Hardware and ArchitectureComputer Science