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

TLDR

OpenMM is a molecular dynamics toolkit designed for extensibility. It lets users add new forces, integrators, and protocols with minimal coding, automatically running efficiently on CPUs and GPUs without modifying OpenMM, and can be distributed independently. Thus it is ideal for researchers developing new simulation methods, enabling rapid community adoption.

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.