Berger Pope Simulations (Versions 1 And 2) 303 K - De Vries Repulsive H

Two Berger-based POPE bilayer simulations performed using GROMACS 4.0.7 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 with a dispersion correction. 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 taken from an equilibrated POPE membrane simulated with the GROMOS-CKP force field. The PE parameters were constructed following the approach for DOPE used by de Vries et al (https://pubs.acs.org/doi/abs/10.1021/jp0366926), and so include a small repulsive potential on the explicit hydrogen atoms.