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Pore Generator for Molecular Simulations
========================================

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This python package generates pore structures to be used in molecular
simulations. For an overview of the programs operating principle, check out the
corresponding publication
**Kraus et al.** (doi:`10.1080/08927022.2020.1871478 <https://doi.org/10.1080/08927022.2020.1871478>`_).
Additionally, tutorials for generating
`molecules <molecule.html>`_ and `pores <pore.html>`_ are provided.

Check out an exemplary `workflow <workflow.html>`_ for using the PoreMS package
to create a pore system and run molecular dynamics simulation using
`Gromacs <http://www.gromacs.org/>`_.

To see the code, report a bug or contribute, please visit the
`github repository <https://github.com/Ajax23/PoreMS>`_.


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* Molecule Generation :ref:`API <generation_api>`
* Pore Generation :ref:`API <pore_api>`

  * Gridstructure Patterns :ref:`API <pattern_api>`
  * Three-Dimensional Shapes :ref:`API <shape_api>`
  * Runtime Optimization :ref:`API <optimization_api>`

* Utilities :ref:`API <utils_api>`

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