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. 2017 Jul 26;13(7):e1005659.
doi: 10.1371/journal.pcbi.1005659. eCollection 2017 Jul.

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

Peter Eastman  1 , Jason Swails  2 , John D Chodera  3 , Robert T McGibbon  1 , Yutong Zhao  1 , Kyle A Beauchamp  3 , Lee-Ping Wang  4 , Andrew C Simmonett  5 , Matthew P Harrigan  1 , Chaya D Stern  3   6 , Rafal P Wiewiora  3   6 , Bernard R Brooks  5 , Vijay S Pande  1   7
Affiliations

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

Peter Eastman et al. PLoS Comput Biol. .

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.

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Conflict of interest statement

I have read the journal's policy and the authors of this manuscript have the following competing interests: VSP is an SAB member of Schrödinger, LLC and a General Partner at Andreessen Horowtiz. JDC is an SAB member of Schrödinger, LLC. KAB is currently an employee of Counsyl, Inc.

Figures

Fig 1
Fig 1. Architecture of OpenMM.
See this image and copyright information in PMC

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