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.

Job Summary: The successful candidate will join an internationally collaboration team of scientists in the New Technologies – Research Centre at University of West Bohemia, Czech Republic. He or she will contribute to ongoing research projects and have the opportunity to propose, design, and carry out new research efforts within the broader scope of the group's research topics, which focuses on molecular dynamics simulations of piezo-electric phenomena at nanoscale and metal plasticity at nanoscale.

A PhD position is open for summer or fall 2017 in Advanced Hierarchical Materials by Design Lab at Louisiana Tech University on multiscale modeling of hierarchical materials with an emphasis on nanocomposites. The candidates must have earned a M.Sc. degree in Mechanical Engineering or related fields and have a solid background in theoretical and computational mechanics, specifically continuum mechanics and finite element modeling, and need to have the knowledge of writing computer code (preferably using C/C++).

In the attached paper, recently appeared on Computer Physics Communications, we have proposed an analytical benchmark and a simple consistent Mathematica program for graphene and carbon nanotubes, that may serve to test any molecular dynamics code implemented with REBO potentials. By exploiting the benchmark, we checked results produced by LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) when adopting the second generation Brenner potential, we made evident that this code in its current implementation produces results which are offset from those of the benchmark by a significant amount, and provided evidence of the reason.