OpenMM Developer’s Guide

• 1. Introduction
• 2. The Core Library
• 3. Writing Plugins
  • 3.1. Creating New Platforms
  • 3.2. Creating New Forces
• 4. The Reference Platform
• 5. The CPU Platform
• 6. The OpenCL Platform
  • 6.1. Overview
  • 6.2. Numerical Precision
  • 6.3. Computing Forces
  • 6.4. Nonbonded Forces
  • 6.5. Bonded Forces
  • 6.6. Reordering of Particles
  • 6.7. Integration Utilities
• 7. The CUDA and HIP Platforms
  • 7.1. Caching Kernels
  • 7.2. Accumulating Forces
• 8. Common Compute
  • 8.1. Writing Device Code
  • 8.2. Writing Host Code
• 9. Platform-Independent Code with CustomCPPForceImpl

Portions copyright (c) 2011-2023 Stanford University and the Authors

Contributors: Peter Eastman

Permission is hereby granted, free of charge, to any person obtaining a copy of this document (the “Document”), to deal in the Document without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Document, and to permit persons to whom the Document is furnished to do so, subject to the following conditions:

This copyright and permission notice shall be included in all copies or substantial portions of the Document.

THE DOCUMENT IS PROVIDED “AS IS”, WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE DOCUMENT OR THE USE OR OTHER DEALINGS IN THE DOCUMENT.

Acknowledgments

OpenMM software and all related activities, such as this manual, are funded by the Simbios National Center for Biomedical Computing through the National Institutes of Health Roadmap for Medical Research, Grant U54 GM072970. Information on the National Centers can be found at https://commonfund.nih.gov/bioinformatics.