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Pore Generator for Molecular SimulationsΒΆ

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This python package generates pore structures to be used in molecular simulations. Visit the process page for an overview of the programs operating principle. Additionally, tutorials for generating molecules and pores are provided.

Check out an exemplary workflow for using the PoreMS package to create a pore system and run molecular dynamics simulation using Gromacs.

To see the code, report a bug or contribute, please visit the github repository.

API Contents

  • Molecule Generation API
  • Pore Generation API
    • Gridstructure Patterns API
    • Three-Dimensional Shapes API
    • Runtime Optimization API
  • Utilities API