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OpenMM

Molecular dynamics software

Summary

Molecular dynamics software

Field	Value
name	OpenMM
caption
author	Peter Eastman
developer	Stanford University
Memorial Sloan Kettering Cancer Center
Pompeu Fabra University
National Heart, Lung, and Blood Institute
released
latest release version	8.2.0
latest release date
programming language	C++, C, CUDA, Python
operating system	Linux, macOS, Windows
platform	Many
language	English
genre	Molecular dynamics
license	MIT License
LGPL
website

Memorial Sloan Kettering Cancer Center Pompeu Fabra University National Heart, Lung, and Blood Institute LGPL

OpenMM is a library for performing molecular dynamics simulations on a wide variety of hardware architectures. First released in January 2010, 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.

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.

References

(2020-12-10). "SimTK: OpenMM: Downloads".
(2024-11-08). "Release OpenMM 8.2.0 · openmm/openmm".
(2021-05-24). "SARS-CoV-2 simulations go exascale to predict dramatic spike opening and cryptic pockets across the proteome". Springer Science and Business Media LLC.

Wikipedia Source

This article was imported from Wikipedia and is available under the Creative Commons Attribution-ShareAlike 4.0 License. Content has been adapted to SurfDoc format. Original contributors can be found on the article history page.

molecular-dynamics-software free-software-programmed-in-c software-using-the-mit-license software-using-the-gnu-lesser-general-public-license

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