mBuild Polymer Builder Documentation¶
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The license in this repository is superseded by the most updated language on of the Public Access to NIST Research Copyright, Fair Use, and Licensing Statement for SRD, Data, and Software.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
Copyright¶
Works of NIST employees are not not subject to copyright protection in the United States