Skip to content

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

License

Notifications You must be signed in to change notification settings

molssi-seamm/packmol_step

Folders and files

NameName
Last commit message
Last commit date

Latest commit

 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 

Repository files navigation

SEAMM Packmol Plug-in

GitHub pull requests Build Status Code Coverage Code Quality Documentation Status PyPi VERSION

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