Sample simulation files for "Accurate Free Energies of Aqueous Electrolyte Solutions from Molecular Simulations with Non-polarizable Force Fields"

Sample simulations input/output files used for the publication titled "Accurate Free Energies of Aqueous Electrolyte Solutions from Molecular Simulations with Non-polarizable Force Fields". Please read the README files for more details and refer to the main manuscript for more details: https://pubs.acs.org/doi/full/10.1021/acs.jpclett.4c00428

本数据集为发表于学术期刊的论文《基于非极化力场（Non-polarizable Force Fields）的分子模拟（Molecular Simulations）精准计算水电解质溶液自由能》配套的分子模拟输入/输出文件样例。请查阅README文件以获取该数据集的更多细节，如需了解该研究的更多学术内容可参考该论文的主文稿：https://pubs.acs.org/doi/full/10.1021/acs.jpclett.4c00428