 Production, 300K 100ns
 &cntrl
  imin=0,          ! Molecular dynamics
  ntx=5,           ! Positions and velocities read NetCDF (or formatted)
  irest=1,         ! Restart calculation
  ntc=2,           ! SHAKE on for bonds with hydrogen
  ntf=2,           ! No force evaluation for bonds with hydrogen
  tol=0.0000001,   ! SHAKE tolerance
  nstlim=25000000, ! Number of MD steps - 100 ns at 4 fs timestep
  ntt=3,           ! Langevin dynamics
  gamma_ln=2.0,    ! Collision frequency for Langevin dyn.
  temp0=300.0,     ! Simulation temperature (K)
  ntpr=2500,       ! Print to mdout every ntpr steps
  ntwr=2500,       ! Write a restart file every ntwr steps
  ntwx=2500,       ! Write to trajectory file every ntwx steps
  dt=0.004,        ! Timestep (ps) is 4 fs
  ig=-1,           ! Random seed for Langevin dynamics
  ntb=2,           ! Constant pressure periodic boundary conditions
  ntp=1,           ! Isotropic pressure coupling
  cut=10.0,        ! Nonbonded cutoff (Angstroms)
  ioutfm=1,        ! Write binary NetCDF trajectory
  ntxo=2,          ! Write binary restart file
  barostat=2,      ! Use Monte Carlo barostat (Amber 14+)
  iwrap=1,	   ! Turn on PBC wrapping
  infe=1,	   ! Turn on non-equilibrium free energy methods
 /

 &smd
   cv_file = "cv.full_rmsd.in"
   output_freq = 2500 ! frequency of output in units of MD steps
   output_file = <output_file.dat> ! SMD output file
 /
