Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations"
S. Gravelle, D. Beyer, M. Brito, A. Schlaich, and C. Holm. Software, (2023)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.
DOI: 10.18419/darus-3313
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.
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
%0 Generic
%1 gravelle2023scripts
%A Gravelle, Simon
%A Beyer, David Bernhard
%A Brito, Mariano E.
%A Schlaich, Alexander
%A Holm, Christian
%D 2023
%K darus mult ubs_10008 ubs_10021 ubs_20014 ubs_20019 ubs_30136 ubs_30165 ubs_40216 unibibliografie
%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 = {2023-03-20T10:56:29.000+0100},
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 = {darus mult ubs_10008 ubs_10021 ubs_20014 ubs_20019 ubs_30136 ubs_30165 ubs_40216 unibibliografie},
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 = {2024-08-05T16:08:13.000+0200},
title = {Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations"},
year = 2023
}
