LAMMPS Data-File Generator

By Carlos Miguel Patiño1, Lorena Alzate-Vargas2, Chunyu Li2, Benjamin P Haley2, Alejandro Strachan2

1. Universidad de los Andes 2. Purdue University

This tool generates all necessary input files for LAMMPS simulations of molecular systems starting with an atomistic structure.

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Version 1.6.1 - published on 04 May 2020

doi:10.21981/FNVX-6E26 cite this

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The LAMMPS Data-File Generator generates LAMMPS data files to perform molecular dynamics simulations with Dreiding or PCFF force field energy terms. 

Works for non-orthogonal systems as well.

How to use the tool:

  1. Upload a file in one of the formats supported by OpenBabel
  2. If the simulation box dimensions are not specified in the file, provide the cell parameters in Angstrom
  3. Choose a force field
  4. Provide a bondscale to calculate distance between atoms
  5. Click Create Data File
  6. To save the data file, click Download. The browser will open a new tab from where the file can be downloaded. (Please make sure that you have the pop-up blocker disabled for

Cite this work

Researchers should cite this work as follows:

  • Carlos Miguel Patiño, Lorena Alzate-Vargas, Chunyu Li, Benjamin P Haley, Alejandro Strachan (2020), "LAMMPS Data-File Generator," (DOI: 10.21981/FNVX-6E26).

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