;20ns flex MD cpp = /usr/bin/cpp define = -DFLEXIBLE disre = simple disre-fc = 1000 constraints = all-bonds integrator = md dt = 0.002 nsteps = 10000000 ;total 20ns nstcomm = 50000 nstxout = 50000 nstvout = 50000 ;nstfout = 50000 nstlog = 50000 nstenergy = 50000 nstlist = 10 ns_type = grid coulombtype = PME fourierspacing = 0.12 rlist = 1.1 rcoulomb = 1.1 rvdw = 1.1 Tcoupl = v-rescale tc-grps = Protein non-Protein tau_t = 0.1 0.1 ref_t = 300 300 energygrps = Protein non-Protein Pcoupl = Parrinello-Rahman tau_p = 0.5 compressibility = 4.5e-5 ref_p = 1.0 refcoord_scaling = all gen_vel = yes gen_temp = 300.0 gen_seed = 634894