MD Simulation data for a pure DOPC bilayer (450 mM NaCl) with AMOEBA force field + OpenMM

MD simulation data for the DOPC bilayer + 450 mM NaCl with the AMOEBA-based force field developed by Li (https://doi.org/10.1080/00268976.2018.1436201). The simulation contains 72 DOPC lipids, 17 NaCl ions, and 2880 water molecules. The trajectory is 218,41 ns long (21841 frames with 10 ps saving frequency). <strong>It has been discovered that (https://github.com/NMRLipids/Databank/issues/2#issuecomment-1357871243) the previously uploaded trajectory did not have the correct timestamp: the timestep between two consecutive simulation frames was not correctly embedded into the trajectory information. Therefore, with the latest version we are uploading the "unwrapped_all_fixed_dt.xtc" which has the correct timestamp. The frame saving frequency in this trajectory is 10 ps. </strong> <strong>This new update should not invalidate any previous calculations that did not explicitly read the timestamp information from the trajectory.</strong> <strong>This simulation consists of 12 sub-trajectories, each of which starts from the last frame of the previous one. These trajectories (originally in dcd format) were concatenated and saved in xtc format with MDAnalysis.</strong>本数据集为基于Li开发的AMOEBA型力场（文献DOI：https://doi.org/10.1080/00268976.2018.1436201）构建的二油酰磷脂酰胆碱（1,2-dioleoyl-sn-glycero-3-phosphocholine, DOPC）双层膜+450 mM氯化钠（NaCl）体系的分子动力学（Molecular Dynamics, MD）模拟数据。 本次模拟体系包含72个DOPC脂质分子、17个NaCl离子与2880个水分子。 模拟轨迹总长为218.41 ns，共包含21841帧，帧保存间隔为10 ps。 经核查（详情见https://github.com/NMRLipids/Databank/issues/2#issuecomment-1357871243），此前上传的轨迹存在时间戳错误：连续模拟帧间的时间步长信息未正确嵌入轨迹元数据内。因此，本次更新上传了修正后的轨迹文件"unwrapped_all_fixed_dt.xtc"，该轨迹的时间戳信息准确无误，其帧保存间隔仍为10 ps。 本次更新不会对未显式读取轨迹时间戳信息的既往计算结果产生影响。 本模拟共包含12条子轨迹，每条子轨迹均以上一条子轨迹的最后一帧作为起始帧。这些原始格式为dcd的轨迹经MDAnalysis工具拼接后，转换为xtc格式进行保存。