md
 &cntrl
  imin=0,irest=0,ntx=1,
  nstlim=5000,dt=0.002,
  igb=0,
  ntb=0,
  ntpr=1, ntwx=1,
  cut=12,
  dielc=4, 
  ntc=2,
  ntt=1,
  tempi=300.0, temp0=300.0,
 /
