Fully hydrated DLPC bilayer at different temperatures simulated using CHARMM36 with LJ-PME and LJ-cutoff

All-atom MD simulation trajectories of a DLPC lipid bilayer consisting of 50 DLPC molecules per leaflet. Simulations were performed with GROMACS 2022 using the CHARMM36/LJ-PME force field (10.1021/acs.jctc.0c01327) with LJ-PME treatment of LJ interactions (1.2 nm). For comparison, additional simulations employed the conventional LJ cutoff scheme. The bilayer was simulated at four temperatures: 293, 303, 323, and 333 K. The system was fully hydrated with 4314 SPC/E water molecules. The repository contains 100 ns trajectories saved every 10 ps. All simulations were initiated from the same starting configuration (init.gro); therefore, the trajectories include the initial relaxation and equilibration of the bilayer. Filenames: MD1.2: LJ-PME, 293 K MD1.3: LJ-PME, 303 K MD1.4: LJ-PME, 323 K MD1.5: LJ-PME, 333 K MD2.2: LJ-cutoff, 293 K MD2.3: LJ-cutoff, 303 K MD2.4: LJ-cutoff, 323 K MD2.5: LJ-cutoff, 333 K init.gro: common starting configuration used for all simulations本数据集包含双层脂质膜的每个叶层均含50个DLPC脂质分子的全原子分子动力学（Molecular Dynamics, MD）模拟轨迹。模拟使用GROMACS 2022软件完成，采用CHARMM36/LJ-PME力场（DOI: 10.1021/acs.jctc.0c01327），并以1.2 nm截断半径的LJ-PME方法处理范德华（Lennard-Jones, LJ）相互作用；为开展对比实验，额外采用传统范德华截断方案进行了模拟。 该脂质双层在293 K、303 K、323 K及333 K四个温度下完成模拟，体系中加入4314个SPC/E水分子以实现完全水化。 本数据集仓库包含时长100 ns的模拟轨迹，轨迹每10 ps存储一帧。所有模拟均从同一初始构型（init.gro）启动，因此轨迹涵盖了脂质双层的初始弛豫与平衡过程。 文件命名规则如下： MD1.2：采用LJ-PME方法，模拟温度293 K MD1.3：采用LJ-PME方法，模拟温度303 K MD1.4：采用LJ-PME方法，模拟温度323 K MD1.5：采用LJ-PME方法，模拟温度333 K MD2.2：采用范德华截断方案，模拟温度293 K MD2.3：采用范德华截断方案，模拟温度303 K MD2.4：采用范德华截断方案，模拟温度323 K MD2.5：采用范德华截断方案，模拟温度333 K init.gro：所有模拟共用的初始构型文件