Atomistic Polymer Workflow Notebook

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," https://nanohub.org/resources/polymerwfnb. (DOI: 10.4231/D3B27PT2K).

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Tags

  1. Jupyter notebooks
  2. LAMMPS
  3. molecular dynamics (MD)
  4. nano/bio
  5. polymers