integrator = md dt = 0.001 nsteps = 1000 nstxout = 2500 nstvout = 0 nstfout = 0 nstenergy = 2500 pbc = xyz rlist = 1.2 nstlist = 20 coulombtype = PME rcoulomb = 1.2 vdwtype = Cut-off DispCorr = EnerPres rvdw = 1.2 tcoupl = berendsen tau-t = 1.0 ref-t = 298 tc-grps = system pcoupl = Parrinello-Rahman tau-p = 1.0 ref-p = 1.0 compressibility = 4.5e-05 gen-vel = no constraints = none free-energy = yes coul-lambdas = 0.0 0.05 0.1 0.15 0.2 0.25 0.3 0.35 0.4 0.45 0.5 0.55 0.6 0.65 0.7 0.75 0.8 0.85 0.9 0.95 1.0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 vdw-lambdas = 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.0 0.05 0.1 0.14 0.19 0.24 0.29 0.33 0.38 0.43 0.48 0.52 0.57 0.62 0.67 0.71 0.76 0.81 0.86 0.9 0.95 1.0 bonded-lambdas = 0.0 0.05 0.1 0.15 0.2 0.25 0.3 0.35 0.4 0.45 0.5 0.55 0.6 0.65 0.7 0.75 0.8 0.85 0.9 0.95 1.0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 sc-alpha = 0.5 sc-power = 1 fep-lambdas = 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 calc-lambda-neighbors = -1 init_lambda_state = 0