Simulation data for CHARMM36 POPC bilayer, 100 lipids/leaflet, 450 mM CaCl2 ("NB-Fix" used), 310K, GROMACS 5.1.4

<p>Simulations of a POPC bilayer with 450 mM of CaCl_2.&nbsp;</p> <p>The second from the set of 6 simulations.</p> <p>The goal was to study the effect of scaling the CHARMM FF on the ion binding.</p> <p>Done for the NMRlipids project, see&nbsp;<br> http://nmrlipids.blogspot.fi for more information.</p> <p>A POPC bilayer consisting of 200 lipids (100 per leaflet)&nbsp;<br> is simulated in the presence of 450 mM CaCl_2. The Charmm36&nbsp;<br> model&nbsp; is employed for lipids, the Charmm compatible variant&nbsp;<br> of the tip3p model for water, and&nbsp;the default Charmm<br> ion parameters (type CAL) for CaCl_2. The new extra nonbonded parameters were used for trating the calcium bonding (NB-Fix)</p> <p>&nbsp;</p> <p>The Charmm36 force field parameters were obtained from http://charmm-gui.org/</p> <p>&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;</p> <p>The files are in GROMACS format. Trajectory (.xtc) is&nbsp;<br> 360 ns long with data saved every 100 ps.</p> <p>the initial&nbsp;structure (.gro), topology (.top), index file (.ndx),&nbsp;<br> simulation paremeter file (.mdp), binary run input file&nbsp;<br> for GROMACS v. 5.1&ndash;&gt; (.tpr) and the energy output file&nbsp;<br> (.edr) are provided.&nbsp;</p>