;AMBER POPC MDRUN VERLET integrator = md tinit = 0 dt = 0.002 nsteps = 100000000 (200ns) ; nstxout = 5000 nstvout = 5000 nstfout = 5000 nstenergy = 1000 nstcalcenergy = 100 nstlog = 1000 ; cutoff-scheme = Group nstlist = 5 ns_type = grid pbc = xyz ; coulombtype = PME pme_order = 4 fourierspacing = 0.16 rcoulomb = 1.0 : rvdw = 1.0 vdw-type = Cut-off DispCorr = EnerPres ; tcoupl = Nose-Hoover nhchainlength = 1 tc-grps = POPC SOL tau_t = 1.0 1.0 ref_t = 298.15 298.15 nsttcouple = 1 ; default ; pcoupl = Parrinello-Rahman pcoupltype = Semiisotropic tau_p = 2.0 2.0 compressibility = 4.5e-5 4.5e-5 ref_p = 1.0 1.0 refcoord_scaling = com ; gen_vel = no ; constraints = all-bonds continuation = yes constraint_algorithm = lincs lincs_iter = 1 lincs_order = 4 ; nstcomm = 100 comm-mode = Linear comm-grps = POPC SOL