Popc @ 310K, 450 Mm Of Cacl_2. Charmm36 With Default Charmm Ions

Simulations of a POPC bilayer with 450 mM of CaCl_2. <br> The goal was to study the effect of salt on the order <br> parameters of the lipid head group and the glycerol <br> backbone 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 in the presence of 450 mM CaCl_2. The Charmm36 <br> model [1] is employed for lipids, the Charmm compatible variant <br> of the tip3p model for water, and the default Charmm<br> ion parameters (type CAL) for CaCl_2. The Charmm36 force field parameters were obtained from http://mackerell.umaryland.edu/charmm_ff.shtml –––––––––––––––––––––––––––––––––––––––––––––––––––––– The files are in GROMACS format. Trajectory (.xtc) is <br> 100 ns long with data saved every 100 ps. These data<br> were collected after 1900 ns of simulation Additionally, the initial structure (.gro), topology (.top), index file (.ndx), <br> simulation paremeter file (.mdp), binary run input file <br> for GROMACS v. 5.0–&gt; (.tpr) and the energy output file <br> (.edr) are provided. –––––––––––––––––––––––––––––––––––––––––––––––––––––– [1] Update of the CHARMM All-Atom Additive Force Field <br> for Lipids: Validation on Six Lipid Types<br> Jeffery B. Klauda, Richard M. Venable, J. Alfredo Freites, <br> Joseph W. O’Connor, Douglas J. Tobias, Carlos Mondragon-Ramirez, <br> Igor Vorobyov, Alexander D. MacKerell, Jr., and Richard W. Pastor<br> The Journal of Physical Chemistry B 2010 114 (23), 7830-7843<br> DOI: 10.1021/jp101759q