Scripts and data for "Calculation of 1H-NMR relaxation rates from a model united-atom alkanes using reverse coarse-graining"
收藏DataCite Commons2024-11-11 更新2025-04-17 收录
下载链接：
https://darus.uni-stuttgart.de/citation?persistentId=doi:10.18419/darus-4494
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资源简介：
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 <a href="https://darus.uni-stuttgart.de/file.xhtml?fileId=320568">README</a> file for details and instructions. In addition, Python scripts for reconstructing united-atom trajectories into all-atom are provided within trajectory-conversion.
提供机构：
DaRUS
创建时间：
2024-09-22
