OpenMM 7: Rapid development of high performance algorithms for molecular dynamics

2017/07/26 by Peter Eastman, Jason Swails, John D. Chodera +10 · 1 voice · 40 citations
Biochemistry, Genetics and Molecular Biology · Chemistry · Physics and Astronomy · #Advanced NMR Techniques and Applications #Protein Structure and Dynamics #Quantum, superfluid, helium dynamics

paper · pdf · doi:10.1371/journal.pcbi.1005659

openalex publication_date 2017/07/26 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/31

Abstract

OpenMM is a molecular dynamics simulation toolkit with a unique focus on extensibility. It allows users to easily add new features, including forces with novel functional forms, new integration algorithms, and new simulation protocols. Those features automatically work on all supported hardware types (including both CPUs and GPUs) and perform well on all of them. In many cases they require minimal coding, just a mathematical description of the desired function. They also require no modification to OpenMM itself and can be distributed independently of OpenMM. This makes it an ideal tool for researchers developing new simulation methods, and also allows those new methods to be immediately available to the larger community.

Citations

• Reversible multiple time scale molecular dynamics
• Improved side‐chain torsion potentials for the Amber ff99SB protein force field

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Discussions

• 2/3 Eastman et al. (2017) developed OpenMM 7 to harness GPU acceleration for molecular dynamics, achieving microsecond-scale protein simulations on consumer hardware. https://doi.org/10.1371/journal.p [bsky, 0 points, 1 comments]

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