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

本数据集包含用于发表题为《基于非极化力场的分子模拟精准计算水溶液电解质溶液自由能》的论文的模拟输入/输出示例文件。如需了解更多细节，请查阅自述文件（README），亦可参阅主论文：https://pubs.acs.org/doi/full/10.1021/acs.jpclett.4c00428