title: MD simulation of POPC bilayer with OPLS3e force field, 50 mM CaCl2 part 1
author: Milla Lindström
description: MD simulation of POPC bilayer with OPLS3e force field, 50 mM CaCl2 part 1 (0-500ns) Dataset contains trajectories (_trj) for the first 500ns of the 1000ns trajectory, topology (-out.cms), input files (.cfg, .msj, .cms), and other files. For the ease of the upload, trajectory files (_trj) are divided to 100ns pieces and tarred (named desmond_md_cacl50_x-xns.tar.gz) Dataset also contains Gromacs converted files (.xtc, .gro and .top). Converted trajectory contains equilibrated piece of the trajectory (500-1000ns) System: POPC bilayer in water Number of lipids: 200 (100/leaflet) Number of waters: 8880 Salt: CaCl2 Concentration: 50 mM Number of cations: 8 Simulation time: 1000 ns (in this dataset 0-500ns) Simulation engine: Desmond 2019-4 Temperature: 300 K Related dataset: MD simulation of POPC bilayer with OPLS3e force field, 50 mM CaCl2 part 2