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
- Code: https://github.com/molssi-seamm/packmol_step
- 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.
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