Atomistic Polymer Workflow Notebook

By Benjamin P Haley

Purdue University

Run PolymerModeler and nuSIMM tools to create atomistic polymer systems

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Version 1.0 - published on 19 Oct 2017

doi:10.4231/D3B27PT2K cite this

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Abstract

Use PolymerModeler to pack isolated monomer molecules into a simulation cell, then pass the structure to nuSIMM for polymerization.

Cite this work

Researchers should cite this work as follows:

  • Benjamin P Haley (2017), "Atomistic Polymer Workflow Notebook," http://nanohub.org/resources/polymerwfnb. (DOI: 10.4231/D3B27PT2K).

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