prod QMMM
 &cntrl
  imin=0,irest=1,ntx=5,
  nstlim=20000,dt=0.001,
  ntc=2,ntf=2,
  cut=8.0, ntb=2, ntp=1, taup=2.0,
  ntpr=1, ntwx=1,
  ntt=3, gamma_ln=2.0,
  temp0=300.0, ig=-1,
  ifqnt=1,
 /
&qmmm
qmmask = ':1,308,4,62,15,361,68,95,321,71,38,37,324,436,445,133,155,142,177,212,75,64,255,7',
qm_theory = 'quick',
qmmm_int = 1,
qm_ewald = 0,
/
&quick
method = 'B3LYP',
basis = 'def2-svp',
/

