Welcome to OpenFMO Manual

GPU-accelerated OpenFMO version 1.0 relaesed. (2018-04-01)

A PDF version of this manual is available: here.

• Overview
  • What is OpenFMO?
  • Capabilities and Limitations
  • Citing OpenFMO
  • License
  • Contact Information
  • Acknowledgments
• Compiling and Installing
  • Prerequisites
  • How to Get
  • How to Compile
• Executing OpenFMO
  • Setup
  • Command Line Options
  • Multi-thread Execution of “skeleton-RHF”
  • Hybrid Execution of “skeleton-RHF”
  • Execution of OpenFMO
    • PBI Job File
• Input File Format
  • “Skeleton-RHF”
  • OpenFMO
    • Introduction
    • Simple Example (Glycylglycine)
    • $CONTRL Group
    • $BASIS Group
    • $INTGRL Group
    • $GDDI Group
    • $SCF Group
    • $FMOPRP Group
    • $FMOXYZ Group
    • $FMO Group
    • $FMOBND Group
    • $FMOLMO or $FMOHYB Group
• Samples
  • Introduction
  • Glycylglycine
  • ala10 in alpha-helix conformation
  • TCNE-(Benzene)8-TCNE
  • DNA