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

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OpenMM: A High Performance Molecular Dynamics Library


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

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