Software Open Access
TuTraSt (tunnel and transition state search algorithm) is an algorithm that analyses scalar grids (such as energy grids). It detects the values (of the energies) at which (diffusion) paths are formed, together with their direction. If a path is found, TuTaSt partitions the grid coordinates assigned to basins and transitions states. This can be used as input for kinetic Monte Carlo simulations, such as a diffusion study based on transition state theory.