10.4231/D38G8FK8B Patiño, Carlos Alzate-Vargas, Lorena Li, Chunyu Haley, Benjamin Strachan, Alejandro LAMMPS Data-File GeneratornanoHUB2018 2018-07-18 2018-07-18enSimulation Tool1.5.2 This tool generates all necessary input files for LAMMPS simulations of molecular systems starting with an atomistic structure.