Pure POPC Membrane with 450mM NaCl simulations using Drude Polarizable Force Field and OpenMM

500 ns MD simulation of pure POPC membrane using Charmm-Drude polarizable force field. The system contains 128 POPC lipids, 51 NaCl, and 6400 SWM4 water molecules. The simulation have been performed using OpenMM 7.4.1 Frames are saved in every 100 ps. Before running the Drude simulation, the system has been equilibriated using Charmm36 force field for 200 ns. The last frame of that simulation was used to generate Drude polarizable model. The first 100 ns of the Drude simulation has been discarded from this dataset. <strong>Please note that</strong> the trajectories might need to be reimaged.本研究采用Charmm-Drude极化力场（Charmm-Drude polarizable force field），对纯1-棕榈酰基-2-油酰基-sn-甘油-3-磷酸胆碱（1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine，POPC）膜开展了500纳秒（nanosecond，ns）的分子动力学（Molecular Dynamics，MD）模拟。该模拟体系包含128个POPC脂质分子、51个氯化钠（NaCl）粒子以及6400个SWM4水分子。模拟过程通过OpenMM 7.4.1软件完成，每100皮秒（picosecond，ps）保存一帧轨迹。在启动Drude模拟前，体系已使用Charmm36力场进行了200纳秒的平衡模拟，且以该平衡模拟的最后一帧作为Drude极化模型的初始结构。本数据集剔除了Drude模拟的前100纳秒的数据。请注意，该轨迹可能需要进行重成像处理。