OPLS-UA POPE Simulations (versions 1 and 2) 303 K with vdW on H atoms

<p>Two OPLS-UA POPE bilayer simulations performed using GROMACS 4.5.7 for 200 ns with different starting velocities. Simulations were performed with a 1.0 nm cut-off with PME for the Coulombic and a 1.0 nm cut-off for the van der Waals interactions interactions. These simulations were performed at 303 K with a 128 lipid bilayer. The full trajectories are provided bar the initial 100 ns. The starting structure was made through the conversion of an equilibrated OPLS-UA POPC membrane. The PE parameters were constructed by modifying the OPLS-UA POPC of Ulmschneider and Ulmschnider with the standard OPLS lysine parameters and the addition of&nbsp;LJ parameters on the hydrogen atoms in the head group (designed to increase the area per lipid).</p>