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A set of tutorials to introduce new users to mBuild
Jupyter Notebook Shell
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utils
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README.md
environment.yml
mBuild_00_Getting_Started.ipynb
mBuild_01_Basic_Functionality.ipynb
mBuild_02_Reusing_Components.ipynb
mBuild_03_Connecting_Components_with_Ports.ipynb
mBuild_04_Constructing_Larger_Compounds.ipynb
mBuild_05_Creating_Flexible_Classes.ipynb
mBuild_06_Setting_Up_Bulk_Systems.ipynb
mBuild_07_Energy_Minimization.ipynb
mBuild_08_Building_Polymers.ipynb
mBuild_09_Surface_Functionalization.ipynb
mBuild_10_Constructing_Lattices.ipynb
postBuild

README.md

mBuild: a hierarchical, component based molecule builder

Binder

Contained in this repository are a series of tutorials to introduce new users to the mBuild package for constructing molecular systems. The user is referred to mBuild's documentation for installation instructions.

The tutorials contained within this repository will work with both the latest mBuild release as well as the development version. However, at this time, the user is strongly encouraged to use the development version of the software, as signficant updates to molecular visualization within the notebooks have been made. These changes will be reflected in an upcoming mBuild release at which time this message will be removed.

How do I run these tutorials?

The mBuild tutorials can be completed in two ways:

  1. Creating the proper Python environment (the user is again referred to mBuild's installation instructions), cloning this repository, and launching a local Jupyter notebook server with jupyter notebook

  2. Using our Binder link, where a Jupyter notebook server will be launched in the cloud with the proper Python environment pre-configured.

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