MacRog POPC/POPE 1:1 MD simulation (300 K - 500ns - 1 bar)

MacRog POPC/POPE 1:1 bilayer simulation. Starting structure from CHARMM-GUI: the initial PDB file was modified to match MacRog nomenclature and atom order. Temperature was set to 300 K and pressure to 1 bar with 128 lipids fully hydrated: 40 water molecules per lipid. The trajectory contains the whole simulation from 0 to 500 ns skipped every 100 ps and centered on the P atoms. No ions were added as there is no charge in the system. This bilayer was used to calculate the order parameter and the area per lipid for the NMRLipids project (on the time window 200-500 ns). The popc.itp and pope.itp files were obtained from the paper doi : 10.1016/j.dib.2016.03.067. Several corrections have been made to the original files (for more information, go check https://www.dsimb.inserm.fr/~fuchs/project_Samuli/POPC_POPE/report_results_comparison.pdf). We provide here the corrected itp files.MacRog体系下POPC/POPE 1:1摩尔比双层膜分子动力学模拟。初始结构取自CHARMM-GUI：初始PDB（Protein Data Bank，蛋白质数据库）文件已被修改以适配MacRog命名规范与原子排序规则。体系温度设置为300开尔文，压力设置为1巴，包含128个完全水合的脂质分子，每脂质分子对应40个水分子。模拟轨迹涵盖0至500纳秒的完整模拟过程，每100皮秒抽取一帧，并以脂质的磷原子为中心进行轨迹对齐。因体系整体不带净电荷，未添加任何离子。该双层膜体系被用于NMRLipids项目的有序参数与每脂质分子面积计算，计算采用的时间窗口为200-500 ns。popc.itp与pope.itp拓扑文件源自DOI编号为10.1016/j.dib.2016.03.067的学术论文。已对原始拓扑文件进行多处修正，更多细节可查阅链接：https://www.dsimb.inserm.fr/~fuchs/project_Samuli/POPC_POPE/report_results_comparison.pdf。本数据集提供修正后的itp文件。