Institute for Theoretical Physics IV

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11 to 14 of 14 Results

e2e_dists.tar.gz Jun 21, 2023 - Supplementary material for 'Towards a structural identification of metastable molecular conformations' Gzip Archive - 5.1 MB - MD5: fe94bb13a7edaf43d0dbd6ec5975d67f Archive containing the timeseries of the end-to-end distance of deca-alanine for each of the harvested trajectories in raw_data
FELs.tar.gz Jun 21, 2023 - Supplementary material for 'Towards a structural identification of metastable molecular conformations' Gzip Archive - 241.1 MB - MD5: 7e1e0ba3455e249ee363ba3eea52c1a4 Archive containing interactive visualizations of the free energy landscape with its average structures in TICA/EncoderMap space
raw_data.tar.gz Jun 21, 2023 - Supplementary material for 'Towards a structural identification of metastable molecular conformations' Gzip Archive - 481.2 MB - MD5: 04a1dfeb7bfbc98747501d83c54097db Archive containing the trajectories in xtc format harvested in the respective ensembles (biasing forces of 0-15 kJ/(mol nm))
simulation_parameters.tar.gz Jun 21, 2023 - Supplementary material for 'Towards a structural identification of metastable molecular conformations' Gzip Archive - 43.0 MB - MD5: 3a0c29c7a31c58abfa055fa91417f849 Archive containing all of the files to reproduce the trajectories in raw_data

e2e_dists.tar.gz

Gzip Archive - 5.1 MB -

Archive containing the timeseries of the end-to-end distance of deca-alanine for each of the harvested trajectories in raw_data

FELs.tar.gz

Gzip Archive - 241.1 MB -

Archive containing interactive visualizations of the free energy landscape with its average structures in TICA/EncoderMap space

raw_data.tar.gz

Gzip Archive - 481.2 MB -

Archive containing the trajectories in xtc format harvested in the respective ensembles (biasing forces of 0-15 kJ/(mol nm))

simulation_parameters.tar.gz

Gzip Archive - 43.0 MB -

Archive containing all of the files to reproduce the trajectories in raw_data

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