in

Production
 &cntrl
  nstlim=1020000,  ! Number of MD steps. Set to a huge value to make sure the job doesn't stop prematurely
  dt=0.001,        ! Timestep
  tempi=300.0,     ! Initial temperature
  temp0=300.0,     ! Thermostat temperature
  ntpr=100,        ! How often to print energy information
  ntwx=500,        ! How often to write the frames to the trajectory files
  cut=8.0,         ! Nonbonded cutoff
  ntt=3,           ! Langevin dynamics
  gamma_ln=2.0,    ! Collision frequency for Langevin dynamics
  nmropt=1,        ! Use restraints
  ifqnt=1,         ! Do QM/MM
  ig=__SEED__,        ! Random seed (to be replaced by in.sh)
 /
 &qmmm
  qmmask=':1-2',   ! QM subsystem (only CH3Cl and Cl)
  qmcharge=-1,     ! Total charge of QM subsystem
  qm_theory='AM1'  ! QM Hamiltonian
 /
&wt type='END' /
DISANG=restr