integrator = md dt = 0.005 nsteps = 2500 nstxout = 0 nstvout = 0 nstfout = 0 nstlog = 500 nstxout-compressed = 100 compressed-x-precision = 100 cutoff-scheme = Verlet nstlist = 20 ns_type = grid pbc = xyz verlet-buffer-tolerance = 0.005 coulombtype = reaction-field rcoulomb = 1.1 epsilon_r = 15 ; 2.5 (with polarizable water) epsilon_rf = 0 vdw_type = cutoff vdw-modifier = Potential-shift-verlet rvdw = 1.1 tcoupl = v-rescale tc-grps = system tau-t = 1.0 ref-t = 300 gen-vel = yes gen-temp = 300 Pcoupl = berendsen Pcoupltype = isotropic tau-p = 4.0 compressibility = 4.5e-5 ref-p = 1.0 refcoord-scaling = com