Fraunhofer Institute for Algorithms and Scientific Computing SCAI© Fraunhofer SCAI
Software Tremolo-X
TREMOLO-X is a massively parallel and highly efficient software package for molecular dynamics simulations.
Tremolo-X
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