%0 Generic %1 gravelle2023scripts %A Gravelle, Simon %A Beyer, David Bernhard %A Brito, Mariano E. %A Schlaich, Alexander %A Holm, Christian %D 2023 %K %R 10.18419/darus-3313 %T Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations" %X 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 README file for details and instructions.

@misc{gravelle2023scripts, abstract = {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 README file for details and instructions. }, added-at = {2024-08-05T16:08:13.000+0200}, affiliation = {Gravelle, Simon/Universität Stuttgart, Beyer, David/Universität Stuttgart, Brito, Mariano E./Universität Stuttgart, Schlaich, Alexander/Universität Stuttgart, Holm, Christian/Universität Stuttgart}, author = {Gravelle, Simon and Beyer, David Bernhard and Brito, Mariano E. and Schlaich, Alexander and Holm, Christian}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/2e295aed260639c3e932652c4ec9e6c88/unibiblio}, doi = {10.18419/darus-3313}, howpublished = {Software}, interhash = {b720d461cea7a6eaad649df5649e1cdd}, intrahash = {e295aed260639c3e932652c4ec9e6c88}, keywords = {}, note = {Related to: Simon Gravelle, David Beyer, Mariano Brito, Alexander Schlaich, Christian Holm: Reconstruction of NMR Relaxation Rates from Coarse-Grained Polymer Simulations, ChemRxiv, 2022. Preprint. doi: 10.26434/chemrxiv-2022-f90tv-v2}, orcid-numbers = {Gravelle, Simon/0000-0003-2149-6706, Beyer, David/0000-0001-6066-8043, Brito, Mariano E./0000-0001-5548-7889, Schlaich, Alexander/0000-0002-4250-363X, Holm, Christian/0000-0003-2739-310X}, timestamp = {2024-08-05T14:08:13.000+0200}, title = {Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations"}, year = 2023 }