C-language package for standalone embedded atom method molecular dynamics simulations of fcc structures

Ab-initio molecular dynamics (MD) employs Newtonian mechanics to model and simulate the time evolution of particle trajectories in material science ensembles using a differentiable potential function. Although commercial and free packages exist for MD, their heuristic nature prevents dissection. This open-source C-language package arose out of the interest to study effects of embedded atoms in metallic face-centered cubic structures (fcc) on a standalone computer. The algorithms use velocity–time integration to output instantaneous particle parameters for up to several thousands of particles in the NVT ensemble. The functions are coded in a reusable and redistributable standalone header library file. Keywords: C-language, Molecular dynamics, Standalone simulation, Embedded atom method