All-atom simulation of POPC with 50 mol% cholesterol

Fully hydrated all-atom bilayer of 1-palmitoyl-2-dioleoyl-sn-glycero-3-phosphocholine (POPC) with 50 mol% cholesterol (Chol). The bilayer was constructed with CHARMM-GUI and has 100 lipids per leaflet and no added salt ions. After equilibration in NAMD following CHARMM-GUI's 7-step protocol, the system was simulated at 25C (298K) with OpenMM for 2.34 microseconds. Uploaded are the structure file (.psf), trajectory centered on the bilayer midplane with output frequency 40 ps (58,608 frames total, .dcd) and a sample OpenMM input parameter file (.txt).本数据集为1-棕榈酰基-2-二油酰基-sn-甘油-3-磷酸胆碱（1-palmitoyl-2-dioleoyl-sn-glycero-3-phosphocholine，POPC）与摩尔占比50%的胆固醇（Chol）构成的完全水合全原子脂质双层膜。该双层膜通过CHARMM-GUI构建，每个脂单层含100个脂质分子，且未添加盐离子。先通过NAMD遵循CHARMM-GUI的七步流程完成体系平衡化，随后使用OpenMM在25℃（298K）下对该体系进行了2.34微秒的分子动力学模拟。本次上传的文件包括：体系结构文件（.psf）、以脂质双层中平面为中心的轨迹文件（输出间隔为40皮秒，总计58608帧，格式为.dcd），以及一份OpenMM输入参数示例文件（.txt）。