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Python Source Code - 14.2 KB - MD5: 3bff60314ed3196bba5def3752edcc17
Python Source Code - 7.5 KB - MD5: 1d5b3c1f0536de9772e78400f4374da0
Markdown Text - 688 B - MD5: c1028b6baa7b358a981517097eca556c
Plain Text - 2.8 KB - MD5: 3aec101420252cdc3e73502657af2e03
Shell Script - 1.0 KB - MD5: a77aba8a8f615a088b963d58cb1892e0
Python Source Code - 2.6 KB - MD5: 04334c617275f6aee7f9595f7c7112b4
Python Source Code - 1.9 KB - MD5: b6764dab83465cf18f25d62b6d78ffdb
Oct 16, 2024
Gravelle, Simon; Beyer, David; Brito, Mariano E.; Schlaich, Alexander; Holm, Christian, 2024, "Scripts and data for "Calculation of 1H-NMR relaxation rates from a model united-atom alkanes using reverse coarse-graining"", https://doi.org/10.18419/DARUS-4494, DaRUS, V1
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...
Unknown - 160.2 KB - MD5: d5906cac5d2f12205c78d07f5212a560
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