Scripts and data for "Calculation of 1H-NMR relaxation rates from a model united-atom alkanes using reverse coarse-graining"

DOI

Simulations and data analysis scripts for the publication "Calculation of 1H-NMR relaxation rates from a model united-atom alkanes using reverse coarse-graining". Within gromacs-inputs, two types of GROMACS simulation scripts are provided: all-atom and united-atoms. In both cases, the system is a liquid propane bulk system. See the README file for details and instructions. In addition, Python scripts for reconstructing united-atom trajectories into all-atom are provided within trajectory-conversion.

Python, 3.12.3

GROMACS, 2023.3

Identifier
DOI https://doi.org/10.18419/darus-4494
Metadata Access https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/darus-4494
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 2024
Funding Reference DFG 327154368 - SFB 1313 ; DFG EXC 2075 - 390740016 ; European Commission info:eu-repo/grantAgreement/EC/HE/101065060
Rights MIT License; info:eu-repo/semantics/openAccess; https://spdx.org/licenses/MIT.html
OpenAccess true
Contact Gravelle, Simon (Université Grenoble Alpes - UGA); Huber, Frank (Universität Stuttgart)
Representation
Resource Type Dataset
Format application/octet-stream; application/vnd.shana.informed.formtemplate; application/x-ipynb+json; text/x-python; text/markdown
Size 164001; 191564; 619; 61712; 192128; 6858; 44788; 5399; 13249; 3770; 13482; 1224; 218882; 176; 8778; 100; 232; 163; 159; 270; 269; 387; 327; 438; 5052; 4126; 664; 1215; 111; 108; 44769; 54456; 18612; 57552; 17435
Version 1.0
Discipline Chemistry; Natural Sciences; Physics