OpenMM Python Wrapper

OpenMM is a high-performance toolkit for molecular simulation, implemented primarily in C++ with a robust Python wrapper. It enables users to perform complex molecular dynamics simulations with a focus on flexibility and performance, especially on GPUs. Currently at version 8.5.1, OpenMM maintains an active development cycle, regularly releasing updates that include performance enhancements and new features, such as expanded support for machine learning potentials in recent 8.x versions.