Dataset

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

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.

Chemical Info

Data and Resources

Scripts and data for "Calculation of 1H-NMR...HTML

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Metadata Information

Field	Value
DOI	https://doi.org/10.18419/DARUS-4494
License URL
Source	https://doi.org/10.18419/DARUS-4494
Version
Author	Gravelle, Simon, Beyer, David, Brito, Mariano E., Schlaich, Alexander, Holm, Christian
Maintainer	DaRUS
Language
MetadataPublished
Related Molecule

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The data in this table is sourced from UniChem at EBI.