Pure POPC membrane simulations with 1000 mM NaCl with the CHARMM-Drude2023 force field (OpenMM)

220.14 ns MD simulation of pure POPC membrane using Charmm-Drude2023 polarizable force field ( <strong>Drude Polarizable Lipid Force Field with Explicit Treatment of LongRange Dispersion:<br> Parametrization and Validation for Saturated and Monounsaturated Zwitterionic Lipids</strong> <strong>)</strong> .The system contains 128 POPC lipids, 115 NaCl, and 6400 SWM4 water molecules. 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. Frame saving frequency is 10ps. There are 22014 frames in this trajectory.本数据集为采用Charmm-Drude2023极化力场开展的纯POPC膜体系220.14纳秒分子动力学模拟，所用力场源自文献**《具备长程色散显式处理的Drude极化脂质力场（Drude Polarizable Lipid Force Field）：饱和与单不饱和两性离子脂质的参数化与验证》**。该模拟体系包含128个POPC脂质分子、115个NaCl分子与6400个SWM4水分子。在启动Drude极化模拟前，该体系已采用Charmm36力场完成200纳秒的平衡模拟，本次Drude极化模型的构建采用该平衡模拟的最后一帧构型作为初始结构。该分子动力学轨迹的帧保存频率为10皮秒，总计包含22014帧构型。