10 ps NPT production
 &cntrl
  imin = 0, ntx = 5, irest = 1,
  ntpr = 100, ntwr = 100, ntwx = 100, ntwf=100,
  ntf = 2, ntc = 2, cut = 8.0,
  ntb = 2, nstlim = 10000, dt = 0.001,
  tempi = 298.0, temp0 = 298.0, ntt = 3,
  iwrap=1,
  gamma_ln = 5.0,
  ntp = 1, pres0 = 1.0, taup = 5.0,
  ioutfm = 0, ifqnt=1, nmropt=1,
 &end
 &qmmm
  qmmask='@5357-5397,2378-2394,2409-2423,4648-4663',
  qmcharge= 1,
  qm_theory='DFTB3',
  writepdb=1,
  verbosity=2,
  scfconv=1.d-9,
  tight_p_conv=1,
  itrmax=4000,
  dftb_telec=800,
  qmcut=2,
 &end
 &wt
  type='DUMPFREQ', istep1=50,
 &end
 &wt
  type='END'
 &end
  DISANG=rc-1.50.RST
  DUMPAVE=rc-1.50_1.tra