MD simulation of POPC bilayer with OPLS3e force field, 1000 mM CaCl2 part 1

<p>MD simulation of POPC bilayer with OPLS3e force field, 1000 mM CaCl₂ part 1</p> <p>Dataset contains trajectories (_trj) for the first 500ns of the 1000ns trajectory, topology (-out.cms) and input files (.cfg, .msj, .cms).</p> <p>For the ease of the upload, trajectory files (_trj)&nbsp;are&nbsp;divided to 100ns pieces and&nbsp;tarred (named desmond_md_cacl1000_x-xns.tar.gz).</p> <p>Dataset also contains Gromacs converted files (.xtc, .gro and .top). Converted trajectories&nbsp;is also for the first 500 ns of 1000 ns, and are as 100 ns pieces for analysis since simulation did not equilibrate during 1000 ns.</p> <p>System:&nbsp;POPC bilayer&nbsp;in water</p> <p>Number of lipids: 200 (100/leaflet)</p> <p>Number of waters: 8880</p> <p>Salt: CaCl₂</p> <p>Concentration: 1000 mM</p> <p>Number of cations: 160</p> <p>Simulation time: 1000 ns (in this dataset 0-500ns)</p> <p>Simulation engine: Desmond 2019-4</p> <p>Temperature: 300 K</p> <p>Related dataset: MD simulation of POPC bilayer with OPLS3e force field, 1000 mM CaCl₂ part 2</p>