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  • Metadata: 3/5


    The starting structure was constructed using the CHARMM-GUI Membrane Builder ( online tool. All runs were performed with Gromacs 5.0.4 software package and CHARMM36 additive force field parameters obtained from CHARMM-GUI input files [1]. Conditions: T=303, 128 POPC molecules, 6400 tip3p waters (lipid/water 1:50), 100 Ca, 200...
  • Metadata: 3/5


    MD simulation trajectory and related files for fully hydrated DPPC bilayer with 1 M NaCl. The OPLSAA-compatible Berger-DPPC-06 force field (DOI:10.1088/0953--8984/18/28/S07) was used with Gromacs 5.0.4. Ions were described by the Åqvist parameters. Conditions: T=323K, 72 lipids, 2778 SPC waters, 51 Na, 51 Cl. 120 ns trajectory, last 60 ns analyzed....