min1 for free MD
 &cntrl
  imin=1,
  maxcyc=20000,
  ncyc=10000,
  cut=10.0,
  ntc=2,
  ntf=2,
  ntb=1,
  ntpr=5000,
  ntwr=5000,
  ntwx=2000,
  ioutfm=1,
  iwrap=0,
 
  ntr=1, restraintmask='!:WAT', restraint_wt=200,
 /
