Opls-Ua Pope Simulations (Versions 1 And 2) 303 K With Vdw On H Atoms

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 LJ parameters on the hydrogen atoms in the head group (designed to increase the area per lipid).