NPT production
 &cntrl
  imin = 0,	ntx = 5,	irest = 1,
  ntpr = 10,	ntwr = 10,	ntwx = 10,
  ntf = 1,	ntc = 1,
  ntb = 2,	cut = 12.0,
  nstlim = 500000,	dt = 0.001,
  temp0 = 293.0,	ntt = 3,	gamma_ln = 2,
  ntp = 1,	pres0 = 1.0,	taup = 1.0,
  ifqnt=1,
 /
&qmmm
  qmmask=':1',
  qmcharge= 0 ,
  qm_theory='EXTERN',
  qmshake=0,
  qm_ewald=0,
  writepdb=1,
/
&gau
method='blyp',
basis='6-31G(d)',
num_threads=20,
/

