Md Simulation Trajectory Of A Popc/Pops (4:1) Bilayer With 1M Kcl, Berger Force Field For Lipids, Dang'S For K+ And Ffgmx For Cl-

MD simulation trajectory of a POPC/POPS (4:1) bilayer with 1M KCl (102 POPC, 26 POPS, 4290 WAT, 106 K+, 80 Cl-). Additional K+ cations added to neutralize the negative charge of POPS. Berger force field for lipids, Dang's for K+ (), ffgmx for Cl- are employed. Gromacs 4.0.7, T=310K, 200 ns trajectories were calculated with the last 50 ns stored here).K+ nonbonding parameters (from Dang's JPC B 1999, 103, 8195 based on Vacha et al. Biophys. J 2009, 96, 4493.):<br> sig=0.3048655 eps=0.418400 Used in: P. Jurkiewicz, L. Cwiklik, A. Vojtiskova, P. Jungwirth, M. Hof, Structure, Dynamics, and Hydration of POPC/POPS Bilayers Suspended in NaCl, KCl, and CsCl <br> <em>BBA Biomembranes </em>2012<em>, 1818, 609-616.</em><br> DOI: 10.1016/j.bbamem.2011.11.033