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Input files and workflow scripts for molecular simulations of salt crystal gr...
Set of GROMACS molecular dynamics input scripts, Python helper tools, and workflow scripts for simulating salt precipitation under controlled supersaturation. The repository... -
Replication Data and Scripts for: A lattice Boltzmann approach for modeling c...
Simulation data and scripts accompanying the paper "A lattice Boltzmann approach for modeling coupled evaporation/precipitation processes in porous media". This dataset contains... -
Supplementary Data for: Phase Diagram and Criticality of the Modified Primiti...
Supplementary Data for: Phase Diagram and Criticality of the Modified Primitive Electrolyte Model in Bulk and Inert and Conducting Confinement This data respository contains... -
Scripts and data for "Calculation of 1H-NMR relaxation rates from a model uni...
Simulations and data analysis scripts for the publication "Calculation of 1H-NMR relaxation rates from a model united-atom alkanes using reverse coarse-graining". Within... -
Supplementary Data for: Static Dielectric Profiles and Coarse-graining Approa...
This repository contains the input scripts and raw data to replicate the results of the main publication. Python, 3.10 NumPy, 1.24 maicos, 0.7 mdanalysis, 2.6.1 pint, 0.24.1... -
Replication Data for: Bridging Microscopic Dynamics and Hydraulic Permeabilit...
Simulation input scripts used for "Bridging Microscopic Dynamics and Hydraulic Permeability in Mechanically-Deformed Nanoporous Materials" The folders the corresponding... -
Additional Material: Viscosities of Inhomogeneous Systems from Generalized En...
This data set contains data of three categories: 1) LAMMPS input files (.lammps), postprocessing python script (.py) and density and velocity profiles (.dat) from NEMD. 2) DFT... -
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... -
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... -
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... -
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... -
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... -
Material for the paper "The possible role of lipid bilayer properties in the ...
Simulation input scripts to produce the data presented in the manuscript "The possible role of lipid bilayer properties in the evolutionary disappearance of betaine lipids in... -
Publication data for: "The presence of a wall enhances the probability for ri...
All primary data files and processed data of the journal article from C6 group. It contains the simulation and analysis scripts, the ESPResSo commit and a patch to it, with... -
Publication data for: "The presence of a wall enhances the probability for ri...
All primary data files and processed data of the journal article from C6 group. It contains the simulation and analysis scripts, the ESPResSo commit and a patch to it, with... -
Material for the paper "The possible role of lipid bilayer properties in the ...
Simulation input scripts to produce the data presented in the manuscript "The possible role of lipid bilayer properties in the evolutionary disappearance of betaine lipids in... -
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...
