Data for "Polarization-Consistent Force Field for Ketones"
收藏DataCite Commons2023-11-03 更新2024-07-13 收录
下载链接：
https://pureportal.strath.ac.uk/en/datasets/bfce60be-baf6-40ad-a2a9-4e6e93344281
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资源简介：
This dataset contains all the necessary input files to run the Molecular Dynamics simulations presented in the article. It includes Gromacs input files as well as scripts to automate the generation of an optimisation grid and validation simulations (for both bulk properties and solvation free energies).
提供机构：
University of Strathclyde
创建时间：
2023-11-03
