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.

Launch Tool

You must login before you can run this tool.

Version 1.5.2 - published on 18 Jul 2018

doi:10.4231/D38G8FK8B cite this

View All Supporting Documents

Category

Tools

Published on

Abstract

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 nanoHUB.org)

Cite this work

Researchers should cite this work as follows:

  • Carlos Miguel Patiño; Lorena Alzate-Vargas; Chunyu Li; Benjamin P Haley; Alejandro Strachan (2018), "LAMMPS Data-File Generator," http://nanohub.org/resources/struc2lammpsdf. (DOI: 10.4231/D38G8FK8B).

    BibTex | EndNote

Tags