Title Line &cntrl imin = 0, nstlim = 100, dt = 0.002, ntx = 5, tempi = 0.0, temp0 = 350.0, ntt = 3, tol = 0.000001, gamma_ln = 1.0, ntc = 2, ntf = 1, ntb = 0, ntwx = 500, ntwe = 0, ntwr =500, ntpr = 100, scee = 1.2, cut = 99.0, ntr = 0, tautp = 0.1, offset = 0.09, nscm = 500, igb = 5, irest=1, ntave = 0, numexchg=5, &end