Production run 1: nvt &cntrl imin=0, ntpr = 500, ntwx = 500, ntwr = 500, iwrap=1, ntx=5, irest=1, ioutfm = 1, ntf = 2, ntb = 1, ntc = 2, cut = 9.0, nstlim = 15000000, dt = 0.002, nscm = 1000, temp0 = 300.0, ntt = 3, gamma_ln = 2.0, ntr=1, restraint_wt=100, restraintmask='!:WAT & !@H', ig=-1, &end