User-friendly GUI frontend to setup simulations

Parallel version for distributed memory computers (MIMD) with the message passing interface (MPI)

Implementation of reactive many body potentials, like e.g. ReaxFF, COMB, COMB3, Brenner, Marian, Tersoff, Feuston-Garofalini, Stillinger-Weber and Sutton-Chen

Implementation of several core shell models (also anistropic)

Implementation of fixed bond, angle, torsion (dihedral) and inversion potentials

NVE, NVT and NPT ensemble, structural optimization and dissipative particle dynamics (DPD)

Several time integrators and local optimizers: Verlet, multistep like Beeman-Verlet as well as Fletcher-Reeves and Polak-Ribière

Replica exchange methods like Hybrid Monte Carlo and Parallel Tempering

Computation of many measuring quantities, e.g. diffusion coefficients, stress-strain diagrams, elastic constants, distribution functions, correlation functions and shortest-path-ring statistics

Fast implementation of short-range potentials via linked-cell method and parallelization by dynamic load-balanced domain decomposition

Fast algorithms for long-range potentials: Particle-Mesh-Ewald with domain decomposition and parallel 3D-FFT and parallel multigrid. Also Barnes-Hut/fast multiple methods and parallelisation by space-filling curves

Including various parameter sets