Structural Analysis for Molecular Dynamics Trajectories

By Nicholas J Finan1; Saaketh Desai1; Sam Reeve2; Alejandro Strachan1

1. Purdue University 2. Lawrence Livermore National Lab

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Abstract

This tool reads in LAMMPS trajectories and performs the following analysis:

  • Radial Distribution Function (RDF)
  • X-Ray Diffraction (XRD)
  • Vibrational Density of States
  • (More to Come!)

By default the tool requires trajectory files to be input by the user however there are some example files for reference. Users can also provide Dropbox links for large files.

Cite this work

Researchers should cite this work as follows:

  • Nicholas J Finan, Saaketh Desai, Sam Reeve, Alejandro Strachan (2019), "Structural Analysis for Molecular Dynamics Trajectories," https://nanohub.org/resources/30081.

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Tags

  1. LAMMPS
  2. molecular dynamics (MD)
  3. nano technology
  4. NCN SURF
  5. NCN URE
  6. structural analysis
  7. undergraduate research