TREMOLO-X – A Parallel Molecular Dynamics Software Package
User-friendly GUI frontend
Parallel version for distributed memory computers (MIMD) with the message passing interface (MPI)
Parallel implementation of reactive many body potentials of Brenner, Marian, Tersoff, Feuston-Garofalini, Stillinger-Weber and Sutton-Chen
Parallel 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
Simply extendible to new potential types by modularity
Fraunhofer Institute for Algorithms and Scientific Computing SCAI