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"en": "System: Symmetric bilayer of cationic DMTAP (dimyristoyltrimethylammoniumpropane, 6 mol-%) and zwitterionic DMPC (dimyristoylphosphatidylcholine, 94 mol-%) lipids in water.\r\n\r\nNumber of DMPC: 120.\r\nNumber of DMTAP: 8.\r\nNumber of Cl--ions: 8.\r\nNumber of waters: 5099.\r\n\r\nLipid model: 'Berger' united-atom [Biophys. J. 72 2002 (1997)] with DMTAP modification by Gurtovenko et al. [Biophys. J. 86 3461 (2004)].\r\nWater model: SPC [In Intermolecular Forces, ed. Pullman. 331 (1981)].\r\n\r\nSimulation engine: Gromacs 3.x [www.gromacs.org]\r\n\r\nTrajectory length: 109 ns.\r\nPreviously equilibrated for: 32 ns.\r\nSampling rate: every 10 ps.\r\n\r\nTime integration step: 2 fs.\r\n\r\nThermodynamic ensemble: NpT. \r\nTemperature coupling: 'Berendsen' [J. Chem. Phys. 81 3684 (1984)] with lipids and water coupled separately at T = 323 K.\r\nPressure coupling: 'Berendsen' [J. Chem. Phys. 81 3684 (1984)] with xy and z coupled separately at p = 1.0 bar.\r\n\r\nElectrostatics: PME [J. Chem. Phys. 98 10089 (1993); J. Chem. Phys. 103 8577 (1995)], real-space cutoff at 1.0 nm.\r\nVan der Waals: Truncated at 1.0 nm.\r\n\r\nConstraints: Covalent bond lengths in lipids using LINCS [J. Comput. Chem. 18 1463 (1997)], in water using SETTLE [J. Comput. Chem. 13 952 (1992)].\r\n\r\nUsed in publications: [1] Markus S. Miettinen, Andrey A. Gurtovenko, Ilpo Vattulainen, and Mikko Karttunen: \"Ion Dynamics in Cationic Lipid Bilayer Systems in Saline Solutions\". J. Phys. Chem. B 113 9226 (2009). DOI: 10.1021/jp810233q. [2] Markus S. Miettinen: \"Computational Modeling of Cationic Lipid Bilayers in Saline Solutions\". PhD Thesis. Aalto University School of Science and Technology, Helsinki, Finland. (2010). ISBN 978-952-60-3194-1."
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