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  • Installation
  • Tutorials
  • User Guide
  • Cookbook
  • Reference
  • Changelog
  • GitHub

Section Navigation

  • Introduction
  • Simulation Setup
    • Chemical Systems, Components and Thermodynamic Cycles
    • Creating Atom Mappings
    • Protocols in OpenFE
    • Defining the Ligand Network
    • Alchemical Networks: Planning a Simulation Campaign
  • Execution
    • Execution with Quickrun
    • Protocols and the Execution Model Theory
  • Results Gathering
    • Working with individual results
    • Working with networks of results
  • CLI Interface
    • CLI basics
    • Customising CLI planning with YAML settings
  • Details of Specific Protocols
    • Relative Hybrid Topology Protocol
    • Absolute Binding Protocol
    • Absolute Solvation Protocol
    • Separated Topologies Protocol
    • Plain MD Protocol
  • Under the Hood
  • Troubleshooting Simulations
  • User Guide
  • Results Gathering

Results Gathering#

With simulations completed, the results of individual simulations can be inspected, and entire networks of results analysed.

  • Working with individual results
    • From command line execution
    • From Python execution
    • See Also
  • Working with networks of results
    • Converting relative results to absolute estimates
    • Gathering using the command line
    • Using cinnabar directly
    • See also

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Protocols and the Execution Model Theory

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Working with individual results

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