RT Journal Article SR Electronic T1 OpenMM 7: Rapid Development of High Performance Algorithms for Molecular Dynamics JF bioRxiv FD Cold Spring Harbor Laboratory SP 091801 DO 10.1101/091801 A1 Eastman, Peter A1 Swails, Jason A1 Chodera, John D. A1 McGibbon, Robert T. A1 Zhao, Yutong A1 Beauchamp, Kyle A. A1 Wang, Lee-Ping A1 Simmonett, Andrew C. A1 Harrigan, Matthew P. A1 Stern, Chaya D. A1 Wiewiora, Rafal P. A1 Brooks, Bernard R. A1 Pande, Vijay S. YR 2017 UL http://biorxiv.org/content/early/2017/06/28/091801.abstract AB 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.