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Nov 25, 2021 - Molecular Simulation
Markthaler, Daniel; Hansen, Niels, 2021, "Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'", https://doi.org/10.18419/DARUS-2104, DaRUS, V1
This dataset contains all relevant simulation input files (topologies, coordinates, simulation parameters), generated simulation output (final configurations, time series of collective variables) together with scripts used for set-up and analysis of the umbrella sampling and double decoupling simulations.
Gzip Archive - 291.5 MB - MD5: 8d02b26f3e61997c947c6fecbae2a403
Contains simulation data (in-/output, scripts) from alchemical double decoupling
Gzip Archive - 3.4 MB - MD5: c700659d5c6c890fdac4b1d9dff636ce
Contains simulation data (in-/output, scripts) from Umbrella Sampling
Nov 24, 2021 - tBME project
Hsueh, Han-Fang, 2021, "Code of the tBME method", https://doi.org/10.18419/DARUS-1836, DaRUS, V1
Code and data for the publication "Diagnosis of model errors with a sliding time-window Bayesian analysis" in Journal Water Resource Research (preprint https://arxiv.org/abs/2107.09399) . The folder "tau_plot" includes the files and data to generate the tBME analysis plots for Case 1, Case 2, Case 3, and real data Case as shown in the publication....
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