OpenMM
Molecular dynamics software From Wikipedia, the free encyclopedia
OpenMM is a library for performing molecular dynamics simulations on a wide variety of hardware architectures. First released in January 2010,[1] it was written by Peter Eastman at the Vijay S. Pande lab at Stanford University. It is notable for its implementation in the Folding@home project's core22 kernel. Core22, also developed at the Pande lab, uses OpenMM to perform protein dynamics simulations on GPUs via CUDA and OpenCL. During the COVID-19 pandemic, a peak of 280,000 GPUs were estimated to be running OpenMM via core22.[3]
| Original author(s) | Peter Eastman |
|---|---|
| Developer(s) | Stanford University Memorial Sloan Kettering Cancer Center Pompeu Fabra University National Heart, Lung, and Blood Institute |
| Initial release | January 20, 2010[1] |
| Stable release | 8.0.0
/ 30 January 2023[2] |
| Written in | C++, C, CUDA, Python |
| Operating system | Linux, macOS, Windows |
| Platform | Many |
| Available in | English |
| Type | Molecular dynamics |
| License | MIT License LGPL |
| Website | openmm |
Features
OpenMM has a C++ API as well as a Python wrapper. Developers are able to customize force fields as well as integrators for low-level simulation control. Users who only require high-level control of their simulations can use built-in force fields (consisting of many commonly used force fields) and built in integrators like Langevin, Verlet, Nosé–Hoover, and Brownian.
See also
References
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