Data and Codes for - "Top-Down Optimization of Aqueous Electrolyte Force Fields to Model Chemical Potentials and Solubilities"
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下载链接：
https://datacommons.princeton.edu/discovery/doi/10.34770/tz5z-9f49
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资源简介：
Includes computer codes and data for the paper "Top-Down Optimization
of Aqueous Electrolyte Force Fields to Model Chemical Potentials and
Solubilities", including modifications to the LAMMPS simulation
package, scripts to set up, run, and conduct aqueous and crystal phase
chemical potential calculations for polarizable models, and software
implementing our optimization method for both the methane-water and
NaCl-water systems.
提供机构：
Princeton University
创建时间：
2025-03-11
