Tremolo-X

 

Software Tremolo-X

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

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Further information on Tremolo-X:

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

Tremolo-X

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.

Features

  • 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