Fully hydrated DLPC bilayer at different temperatures simulated using CHARMM36 with LJ-PME and LJ-cutoff

All-atom MD simulation trajectories of a DLPC lipid bilayer consisting of 50 DLPC molecules per leaflet. Simulations were performed with GROMACS 2022 using the CHARMM36/LJ-PME force field (10.1021/acs.jctc.0c01327) with LJ-PME treatment of LJ interactions (1.2 nm). For comparison, additional simulations employed the conventional LJ cutoff scheme. The bilayer was simulated at four temperatures: 293, 303, 323, and 333 K. The system was fully hydrated with 4314 SPC/E water molecules. The repository contains 100 ns trajectories saved every 10 ps. All simulations were initiated from the same starting configuration (init.gro); therefore, the trajectories include the initial relaxation and equilibration of the bilayer. Filenames: MD1.2: LJ-PME, 293 K MD1.3: LJ-PME, 303 K MD1.4: LJ-PME, 323 K MD1.5: LJ-PME, 333 K MD2.2: LJ-cutoff, 293 K MD2.3: LJ-cutoff, 303 K MD2.4: LJ-cutoff, 323 K MD2.5: LJ-cutoff, 333 K init.gro: common starting configuration used for all simulations