tgEDMD: Approximation of the Kolmogorov Operator in Tensor Train Format

DOI10.5281/zenodo.6367143Zenodo6367143MaRDI QIDQ6725085FDOQ6725085

Dataset published at Zenodo repository.

Marvin Lücke, Feliks Nüske

Publication date: 18 March 2022

Copyright license: Creative Commons Attribution 4.0 International

Description

Data sets required to re-produce numerical examples in Lcke, M.and Nske, F.tgEDMD: Approximation of the Kolmogorov Operator in Tensor Train Format, arxiv2111.09606 (2021) Lemon Slice Example: - Simulation_LS_Full.npy: Complete set of ten independent simulations, at time spacing 10^{-3}, each comprising 300,000 steps. -Simulation_LS_delta_100.npy: Downsampled set of ten independent simulations, at time spacing 10^{-1}, each comprising 3,000steps. Deca Alanine Example: - Dih_Traj_*.npy: Trajectories of sixteen backbone dihedral angles for 50,000 steps each, at 10ps time spacing. - Dih_Jac_Traj_*.npy:Trajectories of Jacobian matricesfor sixteen backbone dihedral angles. Derivatives are takenwith respect to the Euclidean coordinates of 26 atoms required for the computation of the dihedrals, and evaluated for50,000 steps each, at 10ps time spacing. - Timescales_MSM.npy: Implied timescales computed by MSM analysis of the same data set. Contains the first 499 timescales computed using seven different MSM lag times.

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