Getting Started

mBuild Polymer Builder

The mbuild_polybuild repository facilitates generating simulation boxes of polymers composed of complex monomer design. Key features include:

  • Controlled tacticity

  • Flexible monomer functionalization

  • Library of standard polymer backbone grounds

  • Coarse-graining support

  • XML forcefields, such as OPLS-AA

The modular design of mbuild_polybuild built on mbuild allows users to customize monomers with functional groups and spacer chains, facilitating advanced polymer analytics.

NIST Disclaimer

Certain commercial equipment, instruments, or materials are identified in this paper to foster understanding. Such identification does not imply recommendation or endorsement by the National Institute of Standards and Technology, nor does it imply that the materials or equipment identified are necessarily the best available for the purpose.

Summary

This mbuild recipe allows for the generation of complex monomers with controlled tacticity. DOI: 10.18434/mds2-3640

mbuild_polybuild is bound by a Code of Conduct.

Check out the documentation

Dependencies

This package is tested for python 3.10+ on all Windows, MacOS, and Linux systems. No python library dependenices are required before installation.

Installation

To build mbuild_polybuild from source, we highly recommend using virtual environments. Below we provide instructions for pip.

Download

git clone https://github.com/usnistgov/mbuild_polybuild

User with pip

To build the package from source, run:

pip install .

If you want to create a development environment, install the dependencies required for tests and docs with:

pip install .[test,doc]

Developer with pip

To build the package from source in editable mode, run:

pip install -e .[test,doc]

Initialize pre-commit for automatic formatting.

pre-commit install

License

The license in this repository is superseded by the most updated language on of the Public Access to NIST Research Copyright, Fair Use, and Licensing Statement for SRD, Data, and Software.

Contact

Jennifer A. Clark, PhD
Debra J. Audus, PhD (debra.audus@nist.gov)
Jack F. Douglas, PhD

Affilation: Polymer Analytics Project
Polymer and Complex Fluids Group
Materials Science and Engineering Division
Material Measurement Laboratory
National Institute of Standards and Technology

Citation

Jennifer A. Clark, Debra J. Audus, Jack F. Douglas (2024), Polymer Builder Extension for MosDef-mBuild: mbuild_polybuild, National Institute of Standards and Technology, https://doi.org/10.18434/mds2-3640