LAMMPS Data File Generator Tool Demo

By Carlos Miguel Patiño

Purdue University, West Lafayette, IN

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Abstract

A quick demonstration of the nanoHUB tool LAMMPS Data-File Generator. This was developed as part of the 2017 NCN URE program.

The LAMMPS Data-File Generator tool accepts OpenBabel formats and uses atom radii (scaled) to estimate the bond length between two atoms, so the scaling parameter will impact bond recognition performed using LAMMPS. The tool identifies the atom types in the structure according to the force field and the bonded parameters such as bonds, angles and dihedrals: types and coefficients for the energy expression used in the force field. Non-bonded parameters are also included in the data file.

Sponsored by

Network for Computational Nanotechnology (NCN)

Cite this work

Researchers should cite this work as follows:

  • Carlos Miguel Patiño (2022), "LAMMPS Data File Generator Tool Demo," https://nanohub.org/resources/36036.

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Tags

  1. LAMMPS
  2. materials science
  3. molecular dynamics (MD)
  4. NCN URE
  5. undergraduate research