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Site Navigation

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

Section Navigation

  • Introduction
  • Core Models
    • Alchemical Networks: Representation of a Simulation
    • Protocols and the Execution Model
  • Simulation Setup
    • Defining RBFE Calculations
    • Defining Relative Hydration Free Energy Calculations
    • Defining the Ligand Network
  • Execution
  • Working with Results
  • Using the CLI
  • User Guide
  • Execution

Execution#

Given a Transformation, the easiest way to run it is to use the execute_DAG() method. This will take the .Transformation object and execute its .ProtocolUnit instances serially. Once complete it will return a ProtocolDAGResult. Multiple ProtocolDAGResults from a given transformation can be analyzed together with Protocol.gather() to create a ProtocolResult.

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Defining the Ligand Network

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Working with Results

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