MD trajectories of ALA2 (fileset)

Ten 10ns trajectories of of alanine dipeptide, simulated using OpenMM 6.0.1 (CUDA platform, NVNDIA GTX660) with the AMBER99SB-ILDN force field at 300K (langevin dynamics, friction coefficient of 91/ps, timestep of 2fs) with GBSA implicit solvent. The coodrinates are saved every 1ps. Each trajectory file contains 9,999 snapshots. The dataset was generated by running the simulate-ala2.py script (included). The total size of this dataset is 30MB.本数据集包含10条时长为10纳秒的丙氨酸二肽（alanine dipeptide）分子动力学轨迹，采用OpenMM 6.0.1软件（基于CUDA平台，搭载NVIDIA GTX660显卡）完成模拟。模拟体系采用AMBER99SB-ILDN力场，设置模拟温度为300K，使用朗之万动力学（langevin dynamics），摩擦系数为91/ps，时间步长为2飞秒（fs），并引入GBSA隐式溶剂模型。轨迹坐标每1皮秒（ps）保存一次，每条轨迹文件包含9999个构象快照。本数据集通过运行附带的simulate-ala2.py脚本生成，总数据集大小为30MB。