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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
  • Execution

Execution#

With a Transformation defined, the next step is to execute this. The easiest way to run it is to use the quickrun CLI tool. More advanced options are available through first considering the theory of the execution model then reading on the available Python functions.

  • Execution with Quickrun
    • Executing within a job submission script
  • Parallel execution of repeats with Quickrun
  • Optimizing GPU performance with NVIDIA MPS
    • See Also
  • Protocols and the Execution Model Theory

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