POPC:POPG 1:1 MD simulation with CHARMM36 in water and Na+ counter ions

CHARMM36 POPC:POPG 1:1 bilayer simulation in water. The initial structure was taken from CHARMM-GUI. Temperature is 298 K. The system contains 150 POPC, 150 POPG, 150 sodium ions and 31500 TIP3 water molecules. Total length of simulation is 400 ns. First 100 ns were discarded. Saving frequency of 100-300ns.xtc is 20 ps.本数据集为采用CHARMM36力场构建的POPC与POPG摩尔比1:1的双层膜水溶液模拟体系。初始结构取自CHARMM-GUI平台，模拟温度设定为298开尔文。该体系包含150个POPC分子、150个POPG分子、150个钠离子以及31500个TIP3水分子。总模拟时长为400纳秒，前100纳秒的模拟数据予以舍弃；100至300纳秒区间的xtc轨迹文件保存间隔为20皮秒。