 System minimization 2: minimize all water molecules and protein H
&cntrl
   imin=1, ntmin=1, nmropt=0, drms=0.1,
   maxcyc=20000, ncyc=1500,
   ntx=1, irest=0,
   ntpr=100, ntwr=100, iwrap=1,
   ntf=1, ntb=1, cut=9.0,
   ntr=1,
   restraint_wt=100,
   restraintmask='!:WAT & !@H',
&end
