MD simulation of POPC bilayer with OPLS3e force field, 1000 mM CaCl2 part 1

MD simulation of POPC bilayer with OPLS3e force field, 1000 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_cacl1000_x-xns.tar.gz).

Dataset also contains Gromacs converted files (.xtc, .gro and .top). Converted trajectories is also for the first 500 ns of 1000 ns, and 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: 1000 mM

Number of cations: 160

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, 1000 mM CaCl₂ part 2