Pure POPC Membrane with 450mM CaCl2 simulations using Drude Polarizable Force Field and OpenMM
收藏NIAID Data Ecosystem2026-03-14 收录
下载链接：
https://zenodo.org/record/3994326
下载链接
链接失效反馈官方服务：
资源简介：
500 ns MD simulation of pure POPC membrane using Charmm-Drude polarizable force field. The system contains 128 POPC lipids, 52 CaCl2, and 6400 SWM4 water molecules.
The simulation have been performed using OpenMM 7.4.1 Frames are saved in every 100 ps. Before running the Drude simulation, the system has been equilibriated using Charmm36 force field for 200 ns. The last frame of that simulation was used to generate Drude polarizable model. The first 100 ns of the Drude simulation has been discarded from this dataset.
Please note that the trajectories might need to be reimaged.
创建时间：
2023-02-05
