FIX (active) full dynamics ( constraint dynamics: constant volume) &cntrl ntx = 7, irest = 1, ntpr = 100, ntwx = 0, ntwr = 0, ntf = 2, ntc = 2, tol = 0.000001, cut = 8.0, nstlim = 500, dt = 0.00150, nscm = 250, ntt = 0, lastist = 4000000, lastrst = 5000000, /