Software Tremolo-X

TREMOLO-X is a massively parallel and highly efficient software package for molecular dynamics simulations.



Further information on Tremolo-X:

We offer professional software solutions for numerical simulation in computational material science, computational chemistry and nanotechnology.


An essential basis for designing novel materials is the understanding of their properties on the nanoscale.  Molecular dynamics are an important tool for the analysis of a material on that scale.

To this end, we offer Tremolo-X, a massively parallel software package for numerical simulation in molecular dynamics. Here, much emphasis has been placed on the parallel implementation and its efficiency. In addition, a user-friendly graphical interface is being provided. Tremolo-X has been successfully applied within various projects in different fields of applications, e.g. nanotechnology, material science, biochemistry and biophysics.


  • 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