MD simulation of POPC bilayer with OPLS3e force field, 100 mM CaCl2 part 1

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