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

Simulations of a POPC bilayer with 450 mM of CaCl_2. 

The second 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 
http://nmrlipids.blogspot.fi for more information.

A POPC bilayer consisting of 200 lipids (100 per leaflet) 
is simulated in the presence of 450 mM CaCl_2. The Charmm36 
model  is employed for lipids, the Charmm compatible variant 
of the tip3p model for water, and the default Charmm
ion parameters (type CAL) for CaCl_2. The new extra nonbonded parameters were used for trating the calcium bonding (NB-Fix)

The Charmm36 force field parameters were obtained from http://charmm-gui.org/

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The files are in GROMACS format. Trajectory (.xtc) is 
360 ns long with data saved every 100 ps.

the initial structure (.gro), topology (.top), index file (.ndx), 
simulation paremeter file (.mdp), binary run input file 
for GROMACS v. 5.1–> (.tpr) and the energy output file 
(.edr) are provided.