COMMENT
 &cntrl
  imin = 0,     ntx = 5,        irest = 1,
  ntpr = 10000, ntwr = 100000,  ntwx = 10000,
  ntf = 2,      ntc = 2,
  ntb = 2,      cut = 9.0,
  nstlim = 100000,      dt = 0.002,
  temp0 = 300.0,        ntt = 3,        gamma_ln = 2,
  ntp = 1,      pres0 = 1.0,    taup = 2.0,
  <insert TI commands here>
 &end