mosdef-hub / molbox

molbox

A generic Box implementation for molecular simulation objects.

This project is a fork of mbuild providing a generic Box object to be used with molecular simulation objects.

Usage

This package provides a single Box class:

from molbox import Box
# Create a box using lengths and angles
box = Box(lengths=[2, 3, 4], angles=[90, 90, 120], precision=5)
print("Box Attributes:")
print(f"Lengths(x, y, z): ({box.Lx}, {box.Ly}, {box.Lz})")
print(f"Tilt Factors(xy, yz, xz): ({box.xy}, {box.yz}, {box.xz}")
print(f"Vectors: {box.vectors}")
# Create a box from box vectors
from_vec_box = Box.from_vectors([[2, 0, 0], [-1.5, 2.59808, 0], [0, 0, 4]])

API

Full documentation can be accessed here.

Copyright

Copyright (c) 2021, Vanderbilt University

Acknowledgements

Project based on the Computational Molecular Science Python Cookiecutter version 1.5.