Simulation data for the article ,,Filling the gap with long n-alkanes: incorporation of C20 and C30 into phospholipid membranes" - Set3

First set of simulation trajectories and input files for the manuscript ,,Filling the gap with long n-alkanes: incorporation of C20 and C30 into phospholipid membranes".

System: DPPC + n-triacontane (CHARMM36); 288 DPPC, 19 water molecules per lipid, 343K

Numbers of n-triacontane molecules are given in the file names.

Simulations consisted of three 100ns runs, an .xtc trajectory is only included for the final run. Trajectories were created with -dt 10(ps) and -pbc nojump, as used for analysis in the manuscript. Solvent molecules were removed from the trajectories for file size reduction.