Pure POPE membrane simulations with the CHARMM-Drude force field (OpenMM 7.5.0)

MD simulation data of a pure POPE membrane with the CHARMM-Drude force field generated with the OpenMM 7.5.0 simulation engine. All the input parameters are available in the *inp file. Total simulation duration is 300 ns (100 ns x 3, continuing from the last frame, combined with the mdconvert). First 50 ns is discarded as equilibration. This data set contains 300 ns data with 3000 frames (saving frequency is 100 ps). In total, 72 POPC lipids in each leaflet (144 in total), 5040 SWM4-NPD water molecules. The initial structures have been obtained from CHARMM-GUI.本数据集为基于CHARMM-Drude力场、使用OpenMM 7.5.0模拟引擎生成的纯POPE膜分子动力学（Molecular Dynamics, MD）模拟数据。所有输入参数均可在inp文件中获取。总模拟时长为300纳秒（ns），由3段100 ns的模拟片段接续而成，通过mdconvert工具合并自最后一帧开始的模拟轨迹。前50 ns作为平衡阶段被舍弃。本数据集包含300 ns的有效模拟数据，共计3000帧轨迹，轨迹保存频率为100皮秒（ps）。体系中每个膜小叶内含有72个POPC脂质分子（总脂质分子数为144），另包含5040个SWM4-NPD水分子。初始结构源自CHARMM-GUI平台。