integrator = md nsteps = 25000000 tinit = 0 dt = 0.002 comm_mode = linear nstcomm = 10 nstcalcenergy = 10 comm_grps = System nstxout = 0 nstvout = 0 nstfout = 0 nstlog = 12500 nstlist = 20 nstenergy = 5000 nstxtcout = 5000 ns_type = grid pbc = xyz coulombtype = PME fourierspacing = 0.12 pme_order = 4 ewald_rtol = 1e-5 vdwtype = cut-off rvdw_switch = 0 rvdw = 0.95 rlist = 0.95 rcoulomb = 0.95 DispCorr = no tc_grps = System annealing = No gen_vel = yes continuation = no gen_seed = -1 constraints = h-bonds constraint_algorithm= lincs lincs-iter = 1 lincs-order = 4 periodic_molecules = no qmmm = no tcoupl = v-rescale tau_t = 0.1 ref_t = 450 ld_seed = -1 Pcoupl = no cutoff-scheme = Verlet verlet-buffer-drift = 0.005