Molecular dynamics simulations of lipid bilayers containing POPC and POPS with the lipid17 force field, NaCl and KCl salt concentrations

Classical molecular dynamics simulations of various mixtures of POPC:POPS lipid bilayers in water solution at various NaCl, KCl and CaCl2 concentrations, with Na+ counterions (and K+ counterions when noted with "_KCl" suffix).

Lipid17 force field parameters used for lipids, TIP3p water model and Dang ions.

The file names report the number of additional cations.

simulations performed with Gromacs 2018.0 (*.xtc files)

simulation length 1000 ns = 1 microsecond

temperature 298 K

Gromacs simulation setting is in the file npt_lipid_bilayer.mdp