MD simulation of POPC bilayer with OPLS3e force field, 100 mM CaCl2 part 1
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https://zenodo.org/record/6347737
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资源简介：
MD simulation of POPC bilayer with OPLS3e force field, 100 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_cacl100_x-xns.tar.gz)
Dataset also contains Gromacs converted files (.xtc, .gro and .top). Converted trajectory contains equilibrated piece of the trajectory (750-1000ns).
System: POPC bilayer in water
Number of lipids: 200 (100/leaflet)
Number of waters: 8880
Salt: CaCl2
Concentration: 100 mM
Number of cations: 16
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, 100 mM CaCl2 part 2
In contrast to previous version, this version contains gromacs format trajectory file .xtc with corrected time steps.
创建时间：
2024-01-19
