Simulation data for the article ,,Filling the gap with long n-alkanes: incorporation of C20 and C30 into phospholipid membranes" - Set1

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".

Systems: DPPC + n-decane (CHARMM36); 72 DPPC, 7 water molecules per lipid, 333K unless otherwise noted in the file names.

Numbers of n-decane 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.