openff-2.3.0-ashgc part 1/2 (replicate 3)

Lipids parameterized with openff-2.3.0.offxml and change model openff-gnn-am1bcc-1.0.0.pt with tip3p water parameters (unless explicitely specified) Lipids contain 64 lipids per leaflet, and 40 waters/lipid Simulations were run for 100 ns equilibration (60s nvt, 40s npt) before their production run of 500 ns at 2fs step. The production mdp settings for each run is also included. Starting coordinates built with https://github.com/JHoeflich1/lipidbuilder Files ending with _every_100_ps.xtc are used in FAIRMD lipid databank for analysis Notes POPC_am1 contains openeye am1bcc elf10 charges POPC_PME uses POPC_PME.mdp gromacs hyperparameters POPC_charmm_cut uses POPC_charmm_cut.mdp gromacs hyperparameters Sims Each simulation has a topology *.top, *.tpr, full trajectory .xtc, .edr, reduced frame trajectory *_every_100_ps.xtc, and gromacs hyperparameter settings *_md.mdp The simulations analyzed are DLPC, 303K, [C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCCCCCC)=O DMPC, 303K, [C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCC)=O DOPC, 303K, [C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O DPPC, 323.15K, [C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O POPC, 303K, [C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O POPC_am1bccelf10, 303K, [C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O POPC_charmm_cutoffs, 303K, [C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O POPC_PME (PME for LJ), 303K, [C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O