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

DOI

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.

Identifier
DOI https://doi.org/10.18419/DARUS-3313
Related Identifier IsCitedBy https://doi.org/10.26434/chemrxiv-2022-f90tv-v2
Metadata Access https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/DARUS-3313
Provenance
Creator Gravelle, Simon ORCID logo; Beyer, David ORCID logo; Brito, Mariano E. ORCID logo; Schlaich, Alexander (ORCID: 0000-0002-4250-363X); Holm, Christian (ORCID: 0000-0003-2739-310X)
Publisher DaRUS
Contributor Gravelle, Simon; Huber, Frank
Publication Year 2023
Funding Reference DFG 268449726 ; DFG 429529433 ; DFG 327154368 - SFB 1313 ; DFG 397384169 - FOR2811 ; DFG EXC 2075 - 390740016
Rights CC BY 4.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/licenses/by/4.0
OpenAccess true
Contact Gravelle, Simon (Universität Stuttgart); Huber, Frank (Universität Stuttgart)
Representation
Resource Type Dataset
Format text/x-python; application/octet-stream; application/x-sh; text/x-fixed-field; application/vnd.shana.informed.formtemplate; text/plain; text/markdown; application/x-ipynb+json
Size 1099; 1761; 5779; 301; 706; 1343; 1123; 113; 2230; 640; 147; 144; 678; 159; 2683; 2684; 2307; 3901; 5682; 2685; 1735; 1808; 9899; 9290; 532; 933; 2800; 542; 24137
Version 1.0
Discipline Chemistry; Natural Sciences; Physics