GROMOS-CKP DOPS simulations (versions 1 and 2) 303 K with Berger/Chiu NH3 charges and PME

GROMOS-CKP DOPS simulations (303 K, starting structure from the CHARMM-GUI with the appropriate hydrogen atoms removed) performed with 1.4 nm cut-offs, PME and a long range dispersion correction. The charges for the NH3 part of the head group are the same as in the Berger PS simulations (originally taken from the Berger/Chiu PC head group). Two different simulations generated with different starting velocities are provided (the files are named v1 and v2 for these different simulations). The trajectories contain only the data from 400-500 ns of the simulations (as per the analysis provided on the nmrlipids blog) and additionally they have been processed with trjconv -skip 10 to keep the upload small.

GROMOS-CKP力场下的二油酰磷脂酰丝氨酸（DOPS）模拟（模拟温度为303 K，初始结构取自CHARMM-GUI平台，已移除对应氢原子）采用1.4 nm截断半径、粒子网格埃瓦尔德（PME）方法及长程色散校正方案开展计算。头部基团NH₃部分的电荷参数与Berger PS模拟中的完全一致，该参数最初取自Berger/Chiu的磷脂酰胆碱（PC）头部基团。本次提供两组采用不同初始速度的模拟计算，对应文件分别命名为v1与v2。轨迹文件仅包含模拟400~500 ns时段的计算数据，如nmrlipids博客中给出的分析所述；且为减小上传文件体积，已通过trjconv -skip 10命令进行抽帧处理。