 System minimization 1: minimize all water molecules
&cntrl
   imin=1, ntmin=1, nmropt=0, drms=0.1,
   maxcyc=20000, ncyc=1500,
   ntx=1,	// not a restart
   irest=0,
   ntpr=100, ntwr=100, iwrap=1,
   ntf=1,	// complete intearction is calculated = SHAKE is off
   ntb=1,	 // constant volume pbc 
   cut=9.0,
   ntr=1, restraint_wt=100,	// Cartesian restraint
   restraintmask='!:WAT',	
&end
