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Aug 9, 2023 - Institute for Theoretical Physics IV
Speck, Thomas; Lemcke, Simon; Wand, Michael; Appeldorn, Jörn H., 2023, "Supplementary material for 'Towards a structural identification of metastable molecular conformations'", https://doi.org/10.18419/darus-3333, DaRUS, V2
This dataset contains simulation input files for GROMACS (topologies, index, simulation parameters, starting frames, run script) to be able to reproduce the data in the mentioned publication. The generated simulation trajectories are given and some processed data: The end-to-end... |