COMMENT &cntrl imin = 0, ntx = 1, irest = 0, ntpr = 2500, ntwr = 10000, ntwx = 0, ntf = 1, ntc = 2, ntb = 2, cut = 9.0, nstlim = 25000, dt = 0.002, temp0 = 300.0, ntt = 3, gamma_ln = 5, ntp = 1, pres0 = 1.0, taup = 0.2, &end