Simulation Data For Charmm36 Popc Bilayer, 100 Lipids/Leaflet, 310K, Gromacs 5.1.4

Simulations of a POPC bilayer without ions with CHARMM36 FF from the CHARMM-Gui. The first from the set of 6 simulations. The goal was to study the effect of scaling the CHARMM FF on the ion binding. Done for the NMRlipids project, see <br> http://nmrlipids.blogspot.fi for more information. A POPC bilayer consisting of 200 lipids (100 per leaflet) <br> is simulated. The Charmm36 <br> model is employed for lipids, the Charmm compatible variant <br> of the tip3p model for water. The Charmm36 force field parameters were obtained from http://charmm-gui.org/ –––––––––––––––––––––––––––––––––––––––––––––––––––––– The files are in GROMACS format. Trajectory (.xtc) is <br> 380 ns long with data saved every 100 ps. the initial structure (.gro), topology (.top), index file (.ndx), <br> simulation paremeter file (.mdp), binary run input file <br> for GROMACS v. 5.1–&gt; (.tpr) and the energy output file <br> (.edr) are provided.