Heating up the system equilibration stage 1
 &cntrl
  nstlim=100000, dt=0.002, ntx=1, irest=0, ntpr=1000, ntwr=500, ntwx=500,

  tempi =0.0, temp0=300.0, ntt=1, tautp=2.0, ig=209858,
 
  ntb=1, ntp=0,

  ntc=2, ntf=2,
 
  nrespa=2, ntr=1,
/
Group input for restrained atoms
100.0
RES 1 5
END
END