SEAMM Packmol Plug-in

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A SEAMM plug-in for building periodic boxes of fluid using Packmol

This plug-in takes the molecule in the current system and creates a periodic box containing many copies of the molecule in order to simulate a fluid.

Features

  • Multiple ways to specify final cell:

    • Size of the cubic cell and density or number of molecules or number of atoms.

    • Volume and density or number of molecules or number of atoms.

    • density and size of the cubic cell or volume or number of molecules or of atoms.

Acknowledgements

This package was created with Cookiecutter and the molssi-seamm/cookiecutter-seamm-plugin project template.

Developed by the Molecular Sciences Software Institute (MolSSI), which receives funding from the National Science Foundation under awards OAC-1547580 and CHE-2136142

Development Team

  • Paul Saxe <psaxe@molssi.org> (Lead)

  • Why don’t you join the team? Become a contributor!

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