Stuttgart Center for Simulation Science (SC SimTech)

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Publication Year: 2021

1 to 10 of 248 Results

Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B' 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 doub...
DoubleDecoupling.tar.gz Nov 25, 2021 - Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B' Gzip Archive - 291.5 MB - MD5: 8d02b26f3e61997c947c6fecbae2a403 Contains simulation data (in-/output, scripts) from alchemical double decoupling
UmbrellaSampling.tar.gz Nov 25, 2021 - Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B' Gzip Archive - 3.4 MB - MD5: c700659d5c6c890fdac4b1d9dff636ce Contains simulation data (in-/output, scripts) from Umbrella Sampling
Code of the tBME method 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 Ca...
cal_tBME.rar Nov 24, 2021 - Code of the tBME method RAR Archive - 299.3 MB - MD5: 8f35859f9033bfb1c1be3163f577f617 This file contains a function that calculates tBME values and the data (model ensemble, three synthetic observed datasets, a real observed dataset).
tau_plot.rar Nov 24, 2021 - Code of the tBME method RAR Archive - 245.4 KB - MD5: 215dd1b236398f8c6638b322e7db88f8 Data for the publication "Diagnosis of model errors with a sliding time-window Bayesian analysis" in Journal Water Resource Research. This folder includes the files and data to generate the tBME analysis plots for Case 1, Case 2, Case 3, and real data Case.
Code for relative permeabilities for two-phase flow between parallel plates with slip conditions Nov 24, 2021 - PN 1-6 Schulz, Sebastian; Bringedal, Carina; Ackermann, Sina, 2021, "Code for relative permeabilities for two-phase flow between parallel plates with slip conditions", https://doi.org/10.18419/darus-2241, DaRUS, V1 This MATLAB code calculates relative permeabilities of two fluids flowing between two parallel plates, depending on their viscosities, saturation and boundary conditions at the top and bottom plates. The underlying assumptions behind the derivation are shown in the pdf "overview_...
example_usage.m Nov 24, 2021 - Code for relative permeabilities for two-phase flow between parallel plates with slip conditions Objective-C Source Code - 771 B - MD5: 4023c6b9ebbe56673b683e3e6cc127b5 Example script on how to use relativePermeabilities.m
overview_relativepermeabilities.pdf Nov 24, 2021 - Code for relative permeabilities for two-phase flow between parallel plates with slip conditions Adobe PDF - 160.5 KB - MD5: 295831a59379d0f398f7dbe168a59b65 Underlying assumptions behind the relative permeabilities
relativePermeabilities.m Nov 24, 2021 - Code for relative permeabilities for two-phase flow between parallel plates with slip conditions Objective-C Source Code - 4.3 KB - MD5: f05cb34f371fe59b9208e7b5ea9f42a4 Calculation of relative permeabilities

Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'

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 doub...

DoubleDecoupling.tar.gz

Nov 25, 2021 - Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'

Gzip Archive - 291.5 MB -

Contains simulation data (in-/output, scripts) from alchemical double decoupling

UmbrellaSampling.tar.gz

Nov 25, 2021 - Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'

Gzip Archive - 3.4 MB -

Contains simulation data (in-/output, scripts) from Umbrella Sampling

Code of the tBME method

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 Ca...

cal_tBME.rar

Nov 24, 2021 - Code of the tBME method

RAR Archive - 299.3 MB -

This file contains a function that calculates tBME values and the data (model ensemble, three synthetic observed datasets, a real observed dataset).

tau_plot.rar

Nov 24, 2021 - Code of the tBME method

RAR Archive - 245.4 KB -

Data for the publication "Diagnosis of model errors with a sliding time-window Bayesian analysis" in Journal Water Resource Research. This folder includes the files and data to generate the tBME analysis plots for Case 1, Case 2, Case 3, and real data Case.

Code for relative permeabilities for two-phase flow between parallel plates with slip conditions

Nov 24, 2021 - PN 1-6

Schulz, Sebastian; Bringedal, Carina; Ackermann, Sina, 2021, "Code for relative permeabilities for two-phase flow between parallel plates with slip conditions", https://doi.org/10.18419/darus-2241, DaRUS, V1

This MATLAB code calculates relative permeabilities of two fluids flowing between two parallel plates, depending on their viscosities, saturation and boundary conditions at the top and bottom plates. The underlying assumptions behind the derivation are shown in the pdf "overview_...

example_usage.m

Nov 24, 2021 - Code for relative permeabilities for two-phase flow between parallel plates with slip conditions

Objective-C Source Code - 771 B -

Example script on how to use relativePermeabilities.m

overview_relativepermeabilities.pdf

Nov 24, 2021 - Code for relative permeabilities for two-phase flow between parallel plates with slip conditions

Adobe PDF - 160.5 KB -

Underlying assumptions behind the relative permeabilities

relativePermeabilities.m

Nov 24, 2021 - Code for relative permeabilities for two-phase flow between parallel plates with slip conditions

Objective-C Source Code - 4.3 KB -

Calculation of relative permeabilities

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