Production &cntrl imin = 0, ! Dont run minimization irest = 1, ntx = 5, ! Read coordinates and velocities ntc = 2, ! use shake algorithm ntt = 3, ! Langevin thermostat gamma_ln = 3, ! Collision frequency ig = -1, ! Random seed for langevin thermostat ioutfm = 1, ! binary trajectory ntp = 1, pres0 = 1.0, ! For constant pressure barostat = 2, ! MC barostat dt = 0.002, ! Delta t (ps) nstlim = 100000, ! Total time steps (2 micro s) temp0 = 298.0, tempi = 298.0, ! Initial (and final) temperaure cut = 10, ! Cutoff value for PME sum for nonbonded interactions ntpr = 100000, ! output energy every 200 ps ntwr = 100000, ! create restart every 200 ps ntwx = 500, ! save trajectory every 1 ps /