Subject: Chemistry
Funding Information Identifier: EXC 2075 - 390740016
Funding Information Identifier: 327154368 - SFB 1313
Author Name: Gravelle, Simon
1 to 2 of 2 Results
Mar 13, 2023 - Holm group
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... |
Mar 8, 2023 - NMR investigation of water confined by salt interface
Gravelle, Simon; Holm, Christian; Schlaich, Alexander, 2023, "Molecular simulation scripts for bulk solutions", https://doi.org/10.18419/darus-3179, DaRUS, V1
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 ConfigurationGenerator.py, and successive GROMACS runs can be performed by running the runall.sh Bash s... |