Molecular simulation scripts for slit nanopores

GROMACS molecular simulation input files for slit nanopores made of NaCl and Na2SO4 solid walls, and filled with respectively NaCl and Na2SO4 solutions. Initial configuration with a given salt concentration can be generated using the Python script ConfigurationGenerator.py, and successive GROMACS runs can be performed by running the runall.sh Bash script. See the README.md file.

GROMACS 分子动力学模拟的输入文件，针对由氯化钠和硫酸钠固体壁构成的狭缝纳米孔，以及分别填充氯化钠和硫酸钠溶液的配置。可通过 Python 脚本 ConfigurationGenerator.py 生成给定盐浓度的初始配置，并通过运行 runall.sh Bash 脚本执行后续的 GROMACS 模拟运行。详见 README.md 文件。