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orientational disorder

Molecular Dynamics Simulation of Crystalline C₆₀ Buckminsterfullerene with MedeA and LAMMPS

LAMMPS and MedeA

LAMMSP[^1], the Sandia National Laboratories ‘Large-scale Atomic/Molecular Massively Parallel Simulator’ , provides impressive molecular dynamics performance, particularly when coupled with modern parallel-friendly compute environments.