MD simulation of POPC bilayer with OPLS3e force field, 500 mM CaCl2 part 1
收藏NIAID Data Ecosystem2026-03-13 收录
下载链接：
https://zenodo.org/record/6350922
下载链接
链接失效反馈官方服务：
资源简介：
MD simulation of POPC bilayer with OPLS3e force field, 500 mM CaCl2 part 1
Dataset contains trajectories (_trj) for the first 500ns of the 1000ns trajectory, topology (-out.cms) and input files (.cfg, .msj, .cms).
For the ease of the upload, trajectory files (_trj) are divided to 100ns pieces and tarred (named desmond_md_cacl500_x-xns.tar.gz)
Dataset also contains Gromacs converted files (.xtc, .gro and .top). Converted trajectories are as 100 ns pieces for analysis since simulation did not equilibrate during 1000 ns.
System: POPC bilayer in water
Number of lipids: 200 (100/leaflet)
Number of waters: 8880
Salt: CaCl2
Concentration: 500 mM
Number of cations: 80
Simulation time: 1000 ns (in this dataset 0-500ns)
Simulation engine: Desmond 2019-4
Temperature: 300 K
Related dataset: MD simulation of POPC bilayer with OPLS3e force field, 500 mM CaCl2 part 2
创建时间：
2022-06-07
