Molecular Dynamics study of Free Standing Monolayer Graphene

The dataset contains input files for molecular dynamics (MD) simulations of free standing monolayer graphene, as well as examples of MD traces at room temperature. The zip file contains two folder: 1) input_log_files 2) md_traces The latter contains 5 MD traces at T= 300 K for the investigated pseudopotentials. The former contains input and log files for each run, at 11 different temperatures, for 3 pseudopotentials. Each run contains the following files: graphene.dat - the investigate graphene structure in.lammps - the lammps input script out.lammps - the lammps out file log.lammps - the lammps log file