SEAMM Packmol Plug-in
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.
Free software: BSD license
Documentation: https://molssi-seamm.github.io/packmol_step/index.html
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!