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Supplementary material for 'Computational study of confinement effects in mol... Dataset
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology and simulation parameter-files are provided for six... -
Scripts for "Assessing the validity of NMR relaxation rates obtained from coa... Dataset
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 Dataset
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 Dataset
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... -
Supplementary material for 'Predicting and rationalizing the Soret coefficien... Dataset
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.... -
Movies of thin film water on rough NaCl surface Dataset
Videos showing water molecules at a rough sodium chloride solid surface for different roughness and different water chemical potential. The force field for the water is... -
Movies of thin film water on NaCl(100) surface Dataset
Videos showing water molecules at a sodium chloride (NaCl) solid surface for different water content. The force field for the water is TIP4P/epsilon... -
Molecular simulation scripts for thin film water on NaCl surface Dataset
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... -
Supplementary material for 'An atomistic view on the uptake of aromatic compo... Dataset
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter files are provided for all... -
Supplementary material for 'Exploring the Effect of Enhanced Sampling on Prot... Dataset
Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction' containing files to (re-)execute GROMACS simulations performed during the... -
Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs o... Dataset
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... -
Supplementary material for 'Umbrella sampling and double decoupling data for ... Dataset
This dataset contains all relevant simulation input files (topologies, coordinates, simulation parameters), generated simulation output (final configurations, time series of... -
Supplementary material for 'Confinement Effects for Efficient Macrocyclizatio... Dataset
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter-files (directory Mdp) are... -
Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ioni... Dataset
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter-files are provided for the...
