Heat                     ! line for comment
&cntrl                   ! start the control sequence
   imin=0,               ! no minimization
   ntx=1,                ! read initial coordinates from file
   irest=0,              ! that’s not a restart
   nstlim=10000,         ! in total 10000 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
   tempi=0.0,            ! initial temperature
   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=1,                ! use periodic boundaries
   ntp=0,                ! No mdcrd file will be written
   ntt=3,                ! Use Langevin dynamics
   gamma_ln=2.0,         ! collision frequency for Langevin dynamics
   nmropt=1,             ! read NMR restraints/weights
   ig=-1,                ! random seed
   ntxo=1,               ! write output coordinates in ascii format
/                        ! end of control sequence
&wt type='TEMP0', istep1=0, istep2=9000,      ! bring the system from 0 to 300K in steps 0 to
value1=0.0, value2=300.0 /                    ! 9000
&wt type='TEMP0', istep1=9001, istep2=10000,  ! stay at 300 K for the next 1000 steps
value1=300.0, value2=300.0 /                  !
&wt type='END' /                              ! end of temperature input

