LIPID17 POPC-POPG 50:50 MD simulation, Na+ counterions and 100mM CaCl2, 298K

The last 198ns of a 718ns MD simulation trajectory with Amber lipid 17 force field. POPC-POPG 50:50 (150 POPC, 150 POPG) with Na+ counterions and 100mM CaCl2. The starting structure and lipid 17 parameters from here: https://zenodo.org/record/2585523#.Xbf0FC17FBx The starting structure was generated by removing appropriate number of POPC lipids to get 50:50 ratio. Dihedral types are corrected to type 9 as discussed here: https://github.com/NMRLipids/NMRlipidsIVPEandPG/issues/12.本数据集为采用Amber脂质17力场（Amber lipid 17 force field）完成的718纳秒分子动力学（Molecular Dynamics, MD）模拟轨迹的最后198纳秒片段。体系包含摩尔比为50:50的POPC（150个）与POPG（150个）脂质分子，搭配Na⁺抗衡离子及100mM氯化钙（CaCl₂）溶液。初始结构及脂质17力场参数可从以下链接获取：https://zenodo.org/record/2585523#.Xbf0FC17FBx。初始结构通过移除适量POPC脂质分子以得到50:50的脂质摩尔比。二面角类型已按照相关讨论修正为第9类，具体信息可参见以下链接：https://github.com/NMRLipids/NMRlipidsIVPEandPG/issues/12。