CHARMM36 DPPE bilayer freezes at 342 K

This dataset contains MD simulation data of a system of a total of 34 DPPE (1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine) lipids in a bilayer (17 lipids per leaflet) using the CHARMM36 force field at 342 K. In addition to the lipid molecules, the system contains 1335 molecules of Charmm TIP3P water (39.3 waters / lipid). GROMACS version 2023.3 was used.

Although the temperature is 7 degrees above the main transition temperature of DPPE (Tm = 335 K), the lipids are observed to enter the gel phase after roughly 30 ns of simulation. This is illustrated by the drop in area per lipid (see APL_vs_time.png), as well as the snapshots saved every 10 ns from the beginning (DPPE_342K_0ns.gro) to 100 ns (DPPE_342K_100ns.gro).

The equilibrated trajectory file (DPPE_342K_100-200ns.xtc) covers the last 100 ns of the 200-ns trajectory, with coordinates saved every 15 ps.