Simulations of POPC:POPG 1:1 membranes with varying levels of CaCl_2 using the Slipids force field

<p>Simulations of POPC/POPG lipid bilayers consisting of a total of 256 lipids (128 POPC + 128 POPG) spread equally between the two leaflets. The initial CaCl_2 concentration in the water phase was either 0, 100, 200, 500, or 1000 mM. Na+ was used as the counterion for the POPG charges. The simuatlions were performed using the Slipids model, available at http://www.fos.su.se/~sasha/SLipids/ . The Dang ion parameters were used, and they were obtained from https://bitbucket.org/hseara/ions/ . The common simulation parameters are given in the md.mdp file. The simulations are 1500 ns long (except CA0, which is 500 ns long), and the &quot;extend&quot; files contain the last 1000 ns of the outputs. The &quot;extend&quot; continue points should also be used to extend the simulations beyond 1500 ns. All relevant input and output files are provided to repeat or extend the simulations.</p>