The SEEKR2 OpenMM plugin is a plugin for the molecular dynamics (MD) simulation software package OpenMM. Technically, the plugin defines new Integrator objects in OpenMM, which allow the user to ...

This project is an example of how to write a plugin for OpenMM. It includes nearly everything you would want in a real plugin, including implementations for the Reference, OpenCL, and CUDA platforms, ...

Abstract: The wide diversity of computer architectures today requires a new approach to software development. OpenMM is an abstraction layer for molecular mechanics simulations, allowing a single ...

Machine learning plays an important and growing role in molecular simulation. The newest version of the OpenMM molecular dynamics toolkit introduces new features to support the use of machine learning ...

A recent EPSRC application in support of a more sustainable, community-driven development model of OpenMM. Atomistic simulations constitute one of the primary uses of high-performance computing in ...