integrator = md nsteps = 5000000 dt = 0.002 nstlist = 25 rlist = 1.2 cutoff-scheme = Verlet vdw-type = cut-off rvdw = 1.2 coulombtype = PME rcoulomb = 1.2 tcoupl = v-rescale tc-grps = system tau-t = 0.1 ref-t = 298 gen-vel = yes gen-temp = 298 pcoupl = Parrinello-Rahman tau-p = 1.0 compressibility = 1e-5 1e-5 1e-5 0 0 0 ref-p = 1.0 refcoord-scaling = all pbc = xyz nstxtcout = 50 nstxout = 50 nstenergy = 50 energygrps = inhibitor SOL constraints = none