Equlibriation
 &cntrl
    imin=0,
    ntx=7, irest=1,
    ntpr=50, ntwr=500, iwrap=1, ntwx=500, ntwe=50,
    ntf=2, ntb=2, igb=0, scnb=2.0, scee=1.2,
    cut=10.0,
    nscm=50,
    nstlim=5000, dt=0.002,
    tempi=300., temp0=300., ntt=3, gamma_ln=1.0, dtemp=0.,
    ntp=1, taup=2.0,
    ntc=2, tol=0.00001, ifqnt=1
 /
 &qmmm
  qmmask=':549',
  qmcharge=-4,
  qmtheory=1,
  qmshake=1,
  qm_ewald=1, qm_pme=1
 /
 &end
 &ewald
    vdwmeth=1,
 &end
