PoreSim 0.2
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  • Simulation
  • Complex Pore Simulation
  • Simulation 2-Phase
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        • Construct._structure
          • Construct._structure()
    • Construct._structure
      • Construct._structure()
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    Construct._structure¶

    Construct._structure()¶

    Create a shell file for constructing and filling the simulation box using GROMACS. Additionally, the master topology file is updated with the number of added molecules. In case a pore simulation is intended the needed index-file containing a new group for SI and OM is generated.

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    © Copyright 2023, Hamzeh Kraus.
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