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Scripts and Data for "A Generalized Grand-Reaction-Method for Modelling the Exchange of Weak (Polyprotic) Acids between a Solution and a Weak Polyelectrolyte Phase"
Jun 29, 2023
Beyer, David; Holm, Christian, 2023, "Scripts and Data for "A Generalized Grand-Reaction-Method for Modelling the Exchange of Weak (Polyprotic) Acids between a Solution and a Weak Polyelectrolyte Phase"", https://doi.org/10.18419/darus-3255, DaRUS, V1
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 Solution and a Weak Polyelectrolyte Phase". More information can be found in README.md. Some of the subdirec...
Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations"
Mar 13, 2023
Gravelle, Simon; Beyer, David; Brito, Mariano E.; Schlaich, Alexander; Holm, Christian, 2023, "Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations"", https://doi.org/10.18419/darus-3313, DaRUS, V1
Simulations and data analysis scripts for the publication "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations". The dataset contains two types of simulation scripts: all-atom simulation (GROMACS) and coarse-grained simulations (ESPRESSO). In b...
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