LAMMPS Structure Analysis Toolkit

Perform structural analysis on trajectories in LAMMPS dump format

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Version 1.0.1 - published on 01 Aug 2018

doi:10.4231/D3Z31NR2X cite this

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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.

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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator

Bio

This tool is developed by the Strachan Research Group:

https://nanohub.org/groups/strachangroup/

Credits

Developed during the summer of 2018 for SURF with contributions made by the following persons:

  • Nicholas Finan (NCN - SURF 2018)
  • Design and direction by Professor Alejandro Strachan
  • Additional support from Saaketh Desai and Samuel Reeve

Sponsored by

Purdue Summer Undergraduate Research Fellowship (SURF)

Network for Computational Nanotechnology Undergraduate Research Experience (NCN URE) made possible through the US National Science Foundation

The Strachan Research Group

References

  1. S. Plimpton, Fast Parallel Algorithms for Short-Range Molecular Dynamics, J Comp Phys, 117, 1-19 (1995)
  2. Coleman, Spearot, Capolungo, MSMSE, 21, 055020 (2013).
  3. A. Stukowski. Visualization and analysis of atomistic simulation data with OVITO - the Open Visualization Tool Modelling Simul. Mater. Sci. Eng. 18 (2010), 015012

Cite this work

Researchers should cite this work as follows:

  • Nicholas J Finan; Saaketh Desai; Sam Reeve; Alejandro Strachan (2018), "LAMMPS Structure Analysis Toolkit," http://nanohub.org/resources/mdanalysis. (DOI: 10.4231/D3Z31NR2X).

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