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Molecular simulation scripts for thin film water on NaCl surface
LAMMPS and GROMACS molecular simulation input files. The system consists of thin film water confined in a 7 nm NaCl slit pore, and can be generated using the Python scripts in... -
Replication Data for: "Scaling the Plasma Simulation while Conserving the Mas...
Data to replicate the run times for comparing different combination technique basis functions' performance. To be presented at the poster session at PASC 2022. The data... -
Replication Data for: Diamond magnetometry and gradiometry towards subpicotes...
Datasets to reproduce all plots in the paper. Each spreadsheet contains the horizontal and vertical data of a subfigure. The research investigates sensitivity optimization of... -
Supplementary material for 'Predicting and rationalizing the Soret coefficien...
Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state' (N. E. R. Zimmermann, G. Guevara-Carrion, J.... -
Supporting Information: Chemical Potential Differences in Nanoscopic Teflon/K...
This is the repository holding the supporting information for atomistic Molecular Dynamics Simulations of Teflon/Kapton capillaries. Here we list the simulation input scripts as... -
Molecular simulation scripts for slit nanopores
GROMACS molecular simulation input files for slit nanopores made of NaCl and Na2SO4 solid walls, and filled with respectively NaCl and Na2SO4 solutions. Initial configuration... -
Molecular simulation scripts for bulk solutions
GROMACS molecular simulation input files for bulk solutions of NaCl and Na2SO4. Initial configuration with different salt concentration can be generated using the Python script... -
Scripts and Data for "A Generalized Grand-Reaction-Method for Modelling the E...
Simulation scripts, simulation data and plotting scripts for the paper "A Generalized Grand-Reaction-Method for Modelling the Exchange of Weak (Polyprotic) Acids between a... -
Supplementary material for 'Probing Self-Diffusion of Guest Molecules in a Co...
This dataset contains input files and results from Grand Canonical Monte Carlo (GCMC) adsorption simulation and Molecular Dynamics (MD) Simulation. All data is presented in a... -
Scripts for "Assessing the validity of NMR relaxation rates obtained from coa...
Simulations and data analysis scripts for the publication "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations". The dataset contains two... -
Replication Data for: Leveraging the compute power of two HPC systems for hig...
We ran different fractions of the combination technique scenario described in the publication, also widely-distributed between the two machines SuperMUC-NG (file suffix `_ng`)... -
Data for: Performance of two complementary machine-learned potentials in mode...
Data for the publication "Performance of two complementary machine-learned potentials in modelling chemically complex systems", npj. Comp. Mat. This data set contains the... -
Replication Data for: A screening of results on the decay length in concentra...
This is the repository holding the inputs for atomistic Molecular Dynamics Simulations of nano-confined mica slabs as well as the outputs for cDFT calculations. Also, scripts... -
Replication Data for: Stable and Mass-Conserving High-Dimensional Simulations...
These are input, processing, and output files for experiments that were performed exclusively for my dissertation "Stable and mass-conserving high-dimensional simulations with... -
Replication Data for: Lohrmann, Holm: Optimal motility strategies for self-pr...
Code, Data and additional Material for "Optimal motility strategies for self-propelled agents to explore porous media". For details, see README.md -
Replication data of C6 group for: "Disentanglement of surface and confinement...
The simulation scripts and the simulation data of the journal article mentioned under related publications from C6 group can be found here. The data is structured according to... -
Replication Data for: Lohrmann, Holm: A novel model for biofilm initiation in...
Code and Data for "A novel model for biofilm initiation in porous media flow". For details, see README.md -
Replication Data for: Realizing Joint Extreme-Scale Simulations on Multiple S...
This data repository contains input and output files for large-scale experiments conducted on the three German national supercomputers HAWK, SuperMUC-NG, and JUWELS. More... -
Molecular simulation scripts for slit nanopores with tunable hydrophilicity
GROMACS molecular simulation input files for slit nanopores filled with liquid water. Initial configuration can be generated using the Python script build_system.py. Use the... -
Replication Data for: Solvent Effects on Structure and Screening in Confined ...
This is the repository holding the data and python scripts we used for creating the corresponding figures in the publication. Tabular files include the ion and solvent (for...
