Initial MD equilibration
 &cntrl
  imin=0, irest=0,
  nstlim=1000,dt=0.001, ntc=1,
  ntpr=20, ntwx=20,
  cut=16, ntb=0, igb=1,
  ntt=3, gamma_ln=1.0,
  tempi=0.0, temp0=300.0,
 &end