MD simulation of POPC bilayer with CHARMM36 force field. Full hydration 44 w/l.

MD simulation of POPC (1-palmitoyl-2-oleoyl-phosphatidylcholine) bilayer with CHARMM36 force field. Full hydration 44 w/l. Dataset contains simulation files including trajectories (.xtc) (original production.xtc and equilibrated and centered centered-40-500ns.xtc). System: POPC bilayer in water Number of lipids: 200 (100/leaflet) Number of waters: 8880 Simulation time: 500 ns Sampling rate: every 10 ps Simulation engine: GROMACS 2019.5 Temperature: 300 K本数据集为基于CHARMM36力场的1-棕榈酰-2-油酰基磷脂酰胆碱（POPC，1-palmitoyl-2-oleoyl-phosphatidylcholine）双分子层的分子动力学模拟。体系采用完全水合配置，每脂质分子对应44个水分子。数据集包含各类模拟文件，其中包括轨迹文件（.xtc格式）：原始生产模拟轨迹original production.xtc，以及经平衡与居中处理的centered-40-500ns.xtc轨迹。该模拟体系详情如下：模拟体系为水中的POPC双分子层，脂质总数量为200个（双分子层的两个小叶层各含100个），水分子总数量为8880个，模拟总时长500纳秒，采样频率为每10皮秒一次，模拟引擎为GROMACS 2019.5，模拟温度为300开尔文。