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 Plaform
• 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 Platform
  • 7.1. Compiling Kernels
  • 7.2. Accumulating Forces
• 8. Common Compute
  • 8.1. Writing Device Code
  • 8.2. Writing Host Code

Portions copyright (c) 2011-2020 Stanford University and the Authors

Contributors: Peter Eastman

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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.