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TREMOLO-X is a software package used for the numerical simulation of interactions between atoms and molecules, the molecular dynamics. TREMOLO-X was originally developed at the Institute for Numerical Simulation (INS) at the University of Bonn, Germany and is evolved with the Fraunhofer Institute for Algorithms and Scientific Computing (SCAI) in collaboration with the INS.
Molecular Dynamics Simulation
- Parallel Efficiency: Tremolo-X is particularly optimized for parallel applications. It uses tree algorithms for long-range potentials as well as grid algorithms for short and long-range potentials.
- Graphical User Interface: In addition to command line control, TREMOLO-X includes a GUI-frontend for parameter control and simulation.
- Modeling: Tremolo-X includes an efficient implementation of several potential types commonly used for modeling of systems in the areas material science, nanotechnology and biophysics.
- User-friendly GUI frontend
- Parallel version for distributed memory machines (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, with different thermostats
- Several time integrators and local optimizers
- Computation of many measuring quantities, e.g. diffusion coefficients, stress-strain diagrams, elastic constants, distribution functions, correlation functions and shortest-path-ring statistics
- Implementation of short-range potentials via linked-cell method and parallelization by dynamic load-balanced domain decomposition
- 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
Projects and collaborations
Tremolo-X is applied in many different projects in different application areas. Here, the focus is on computations in nanotechnology, material science, biochemistry and biophysics.
- ScaFaCoS – Scalable Fast Coulomb Solver
This is a network project of German research groups and industrial partners (e.g. IBM and BASF). It is financed by the German Ministry of Education and Science (BMBF).
- CODICE – Computationally driven design of innovative cement-based materials
Research project of international research groups and industrial partners (e.g. BASF and CTG). It is financed by the Seventh Framework Programme (FP7) of the EU.
- Nanowires and Nanotubes: From Controlled Synthesis to Function
Priority Programme 1165 of the German Research Foundation (DFG)
- Numeric Methods for Multiscale Models and Singular Phenomena
Collaborative Research Center 611 of the German Research Foundation (DFG)
- Inorganic Solids without Translational Symmetry – Synthesis, Structure and Modelling
Collaborative Research Center 408 of the German Research Foundation (DFG)
Griebel, M.; Knapek S.; Zumbusch G.; Caglar A. (2003). Numerische Simulation in der Moleküldynamik. Numerik, Algorithmen, Parallelisierung, Anwendungen. Berlin, Heidelberg: Springer.