Simulations of POPC lipid bilayer in water solution with various molar fractions of cationic surfactant dihexadecylammonium using ECC-POPC force field

<p>Classical molecular dynamics simulations of a POPC lipid bilayer in water solution with various molar fractions of cationic surfactant dihexadecylammonium using ECC-POPC force field parameters, SPC/E water model and ECC-ions.</p> <p>Simulation at pure water is in a separate Zenodo deposit<br> https://doi.org/10.5281/zenodo.1118266</p> <p>file names report molar fraction of cations (i.e. not bulk concentrations)</p> <p>simulations performed with Gromacs 5.1.4 (*.xtc files) and openMM 7 (*.dcd files)</p> <p>simulation length 200 ns</p> <p>temperature 313 K (otherwise noted)</p>