MD simulation of POPC bilayer with OPLS3e force field, 200 mM CaCl2 part 1
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MD simulation of POPC bilayer with OPLS3e force field, 200 mM CaCl<sub>2</sub> part 1 (0-500ns) Dataset contains trajectories (_trj) for the first 500ns of the 1000ns trajectory, topology (-out.cms), input files (.cfg, .msj, .cms), and other files For the ease of the upload, trajectory files (_trj) are divided to 100ns pieces and tarred (named desmond_md_cacl200_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: CaCl<sub>2</sub> Concentration: 200 mM Number of cations: 32 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, 200 mM CaCl<sub>2</sub> part 2
