Molecular dynamics simulations of lipid bilayers containing POPC and POPS (various mixtures) with ECC-lipids force field, and Na+ (K+) counterions

Classical molecular dynamics simulations of various mixtures of POPC:POPS lipid bilayers in water solution with only Na+ counterions (or with K+ counterions when noted with "_KCl" suffix). ECC-lipids force field parameters used for lipids, SPC/E water model and ECC-ions, all parameters available at https://github.com/jmelcr/ecc_lipids simulations performed with Gromacs 2018.0 (*.xtc files) simulation length 1000 ns = 1 microsecond temperature 298 K Gromacs simulation setting is in the file npt_lipid_bilayer.mdp本数据集涵盖水溶液中仅含Na+反离子（后缀标注"_KCl"时替换为K+反离子）的各类POPC与POPS脂质双分子层混合物的经典分子动力学（Classical molecular dynamics）模拟结果。 脂质采用ECC-lipids力场参数，水模型为SPC/E水模型（SPC/E water model），离子参数采用ECC-ions，所有参数均可从https://github.com/jmelcr/ecc_lipids 获取。 模拟采用Gromacs 2018.0完成，轨迹文件格式为*.xtc。 模拟总时长为1000 ns，即1微秒。 模拟温度设置为298 K。 Gromacs模拟的配置参数存储于npt_lipid_bilayer.mdp文件中。