Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations"

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 both cases, the system is a polymer PEG bulk system. See the <a href="https://darus.uni-stuttgart.de/file.xhtml?fileId=180668">README file</a> for details and instructions.