Molecular dynamics simulation trajectory of a fully hydrated DMPC lipid bilayer

<strong>System: </strong>DMPC (dimyristoylphosphatidylcholine) bilayer in water. <strong>Number of lipids: </strong>128.<br><strong>Number of waters:</strong> 5097. <strong>Lipid model:</strong> 'Berger' united-atom [<em>Biophys. J.</em> <strong>72</strong> 2002 (1997)].<br><strong>Water model:</strong> SPC [In <em>Intermolecular Forces,</em> ed. Pullman. 331 (1981)]. <strong>Simulation engine:</strong> Gromacs 3.x [www.gromacs.org] <strong>Trajectory length:</strong> 110 ns.<br><strong>Previously equilibrated for:</strong> 20 ns.<br><strong>Sampling rate:</strong> every 10 ps. <strong>Time integration step:</strong> 2 fs. <strong>Thermodynamic ensemble:</strong> NpT. <br><strong>Temperature coupling:</strong> 'Berendsen' [<em>J. Chem. Phys.</em> <strong>81</strong> 3684 (1984)] with lipids and water coupled separately at T = 323 K.<br><strong>Pressure coupling: '</strong>Berendsen' [<em>J. Chem. Phys.</em> <strong>81</strong> 3684 (1984)] with xy and z coupled separately at p = 1.0 bar. <strong>Electrostatics: </strong>PME [<em>J. Chem. Phys.</em> <strong>98</strong> 10089 (1993); <em>J. Chem. Phys.</em> <strong>103</strong> 8577 (1995)], real-space cutoff at 1.0 nm.<br><strong>Van der Waals:</strong> Truncated at 1.0 nm. <strong>Constraints: </strong>Covalent bond lengths in lipids using LINCS [<em>J. Comput. Chem.</em> <strong>18</strong> 1463 (1997)], in water using SETTLE [J. Comput. Chem. <strong>13</strong> 952 (1992)]. <strong>Used in publication: </strong>Markus S. Miettinen, Andrey A. Gurtovenko, Ilpo Vattulainen, and Mikko Karttunen: "Ion Dynamics in Cationic Lipid Bilayer Systems in Saline Solutions". <em>J. Phys. Chem. B</em> <strong>113</strong> 9226 (2009). <strong>Modifications of data:</strong> The 5097 water molecules were excluded from this file to keep the file size below 250 Mb.