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OpenMM is a toolkit for molecular simulation using high performance GPU code.
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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.

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