TREMOLO-X is a powerful software package for the simulation of molecular dynamics processes. It uses tree algorithms for long-range potentials as well as grid algorithms for short- and long-range potentials. TREMOLO-X exhibits the following features:
- Parallel implementation of Brenner, Marian, Tersoff, Feuston-Garofalini, Stillinger-Weber, Sutton-Chen, fixed bond, angle, torsion (dihedral) and inversion potentials.
- Simply extendible to new potentials by modularity.
- NVE and NPT ensemble, structural optimization, Dissipative Particle Dynamics.
- Several integrators: Verlet, multistep like Beeman-Verlet; optimization: CG.
- Fast implementation of short-range potentials via linked-cell method, parallelization by dynamic load-balanced domain decomposition.
- Fast algorithms for long-range potentials: Particle-Mesh-Ewald with domain decomposition and parallel 3D-FFT, Barnes-Hut/fast multiple method with multigrid, parallelisation by space-filling curves.
- Parallel version for distributed memory computers (MIMD) with the MPI message-passing interface.
- Specialized scripts and general tools to design and manipulate molecular configurations and to analyse and visualize measurements.
- A user-friendly GUI frontend TremoloGUI.
Much emphasis has been placed on the parallel implementation and its efficiency. Modern and highly efficient algorithms for the treatment in parallel of short-range potentials and long-range potentials are implemented in TREMOLO-X.
The software package TREMOLO-X has been successfully applied within various projects in different fields of applications, e.g. nanotechnology, material science, biochemistry and biophysics.
Have a look at the Gallery for movies of simulation results obtained with TREMOLO-X.
Examine the Literature to find a sample list of publications related to TREMOLO-X.
A list of projects which use TREMOLO-X as the primary toolkit for numerical simulation of in molecular physics and chemistry is available here.
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