Classical MD sample &cntrl imin = 0, irest = 1, ntx = 5, ntb = 1, cut = 7.0 ntt = 3, gamma_ln = 5.0, ig = -1, tempi = 298.15, temp0 = 298.15 nstlim = 4000, dt = 0.0005, ntpr = 10, ntwr = 10, ntwv = 10, ntwx = 10 / &ewald skinnb = 2.0 /