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LAMMPS input files

Nuwan Dewapriya's picture

Performing Uniaxial Tensile Tests of Graphene in LAMMPS

I would like to share the codes required to perform an end-to-end molecular dynamics simulation, which will be useful to the novice researchers in the filed of atomistic simulations. I focus on simulating uniaxial tensile tests of a graphene sample in the LAMMPS molecular dynamics simulator, and I have attached two MATLAB scripts to create the input files for LAMMPS and to extract data from the LAMMPS output file.

Nuwan Dewapriya's picture

Running MD simulations with LAMMPS

In appendix A of my PhD thesis, I share a MATLAB code to get coordinates of carbon atoms in a graphene sheet. The code also generates the data file required for LAMMPS. In addition, I included a sample input and the corresponding output files from LAMMPS. I hope this will be useful for those who would like to learn MD simulations.

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