OpenMM is a toolkit for molecular simulation using high performance GPU code.
C++ Python Cuda C CMake Shell Other
Latest commit b37e257 Apr 25, 2017 @peastman peastman committed on GitHub Merge pull request #1761 from jchodera/fix-charmm-impropers
Fix bug where CHARMM impropers did not respect toroidal boundary conditions

README.md

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OpenMM: A High Performance Molecular Dynamics Library

Introduction

OpenMM is a toolkit for molecular simulation. It can be used either as a stand-alone application for running simulations, or as a library you call from your own code. It provides a combination of extreme flexibility (through custom forces and integrators), openness, and high performance (especially on recent GPUs) that make it truly unique among simulation codes.

Getting Help

Need Help? Check out the documentation and discussion forums.