Production            ! line for comment        
&cntrl                ! start the control sequence
   imin=0,            ! no minimization
   ntx=5,             ! read initial coord. and veloc. from file
   irest=1,           ! that’s a restart
   nstlim=300000,     ! in total 300000 MD steps
   dt=0.002,          ! with a time step of 2 fs
   ntf=2,             ! ommit bond interactions involving H atoms
   ntc=2,             ! switch on SHAKE for hydrogens
   temp0=300.0,       ! target temperature
   ntpr=100,          ! print energy every 100 steps
   ntwx=100,          ! write coord. every 100 steps to mdcrd
   cut=8.0,           ! cutoff for vdw/electrost. interactions
   ntb=2,             ! use periodic boundaries
   ntp=1,             ! use constant pressure (default 1.0 atm)
   ntt=3,             ! Use Langevin dynamics
   gamma_ln=2.0,      ! collision frequency for Langevin dynamics
   ig=-1,             ! random seed
   ntxo=1,            ! write output coordinates in ascii format
 /                     ! end of control sequence

