1 to 7 of 7 Results
Alkämper, Maria; Magiera, Jim M., 2022, "Interface Preserving Moving Mesh (Code)", https://doi.org/10.18419/darus-1671, DaRUS, V2
Open source implementation in C++ for an interface preserving moving mesh in 2d and 3d using CGAL Delaunay triangulations. The time-dependent computational mesh allows for large point deformations while preserving a lower dimensional interface surface. See README.md for more info... |
Fleck, Maximilian; Markthaler, Daniel; Stankiewicz, Bartosz; Hansen, Niels, 2022, "Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction'", https://doi.org/10.18419/darus-2132, DaRUS, V1, UNF:6:8wyFNcxoOTcKA+4ZpSWLAg== [fileUNF]
Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction' containing files to (re-)execute GROMACS simulations performed during the mutation study. This dataset contains simulation input files in GROMACS format accompanying the mention... |
Apr 26, 2022 - Institute of Thermodynamics and Thermal Process Engineering
Kessler, Christopher; Schuldt, Robin; Emmerling, Sebastian; Lotsch, Bettina; Kästner, Johannes; Gross, Joachim; Hansen, Niels, 2022, "Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study'", https://doi.org/10.18419/darus-2308, DaRUS, V1, UNF:6:ifmtNZEZHi+MkSvB5rd1dw== [fileUNF]
This dataset contains results from Grand Canonical Monte Carlo (GCMC) Simulation (data/isotherms_sim/) and experiment (data/isotherms/exp). All Data is presented in a jupyter notebook and for a fast overview without executing the notebook also as pdf-file. Furthermore the dataset... |
Mar 29, 2022 - PN 6
Holzmüller, David, 2022, "Replication Data for: Fast Sparse Grid Operations using the Unidirectional Principle: A Generalized and Unified Framework", https://doi.org/10.18419/darus-1779, DaRUS, V1, UNF:6:aIyuHfDcWPT9LJvtkCge9w== [fileUNF]
This dataset contains supplementary code for the paper Fast Sparse Grid Operations using the Unidirectional Principle: A Generalized and Unified Framework. The code is also provided on GitHub. Here, we additionally provide the runtime measurement data generated by the code, which... |
Jan 26, 2022 - PN 6-4
Munz, Tanja; Väth, Dirk; Kuznecov, Paul; Vu, Ngoc Thang; Weiskopf, Daniel, 2022, "NMTVis - Extended Neural Machine Translation Visualization System", https://doi.org/10.18419/darus-2124, DaRUS, V1
NMTVis is a web-based visual analytics system to analyze, understand, and correct translations generated with neural machine translation. First, a document can be translated using a neural machine translation model (we support an LSTM-based and the Transformer architecture). Afte... |
Jan 24, 2022 - PN 6-6
Tkachev, Gleb, 2022, "PyPlant: A Python Framework for Cached Function Pipelines", https://doi.org/10.18419/darus-2249, DaRUS, V1
PyPlant is a simple coroutine-based framework for writing data processing pipelines. PyPlant's goal is to simplify caching of intermediate results in the pipeline and avoid re-running expensive early stages of the pipeline, when only the later stages have changed. |
Markthaler, Daniel; Kraus, Hamzeh; Hansen, Niels, 2022, "Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange'", https://doi.org/10.18419/darus-2109, DaRUS, V1
Binding affinities of seven drug molecules (G1-G7) towards a common receptor (cucurbit[8]uril, CB8) were estimated from molecular dynamics (MD) simulations in the scope of the recent SAMPL8 CB8 "Drugs of Abuse" challenge using the GROMACS MD package. To compare with experimental... |
