All-atom Gromacs Trajectory of POPC/POPE/TOCL bilayer mixture

All-atom bilayer mixture of POPC/POPE//TOCL 50/25/25 mol% simulated in an NPT ensemble with Gromacs and the CHARMM36 force field from Castillo et al, 2022, Mol. Pharmaceutics. 19:1839-1852 (https://doi.org/10.1021/acs.molpharmaceut.1c00926). The trajectory represents 570 ns with frames output every 20 ps. The bilayer has 120 lipids total (60 lipids per leaflet) and is hydrated with 75 waters/lipid and sodium ions to neutralize the system. The simulation was done at 37C (310.15K). POPC is 16:0,18:1 PC; POPE is 16:0,18:1 PE; TOCL is tetraoleoyl cardiolipin