water minimization
&cntrl
imin=1, ntmin=1, nmropt=0,
maxcyc=2000, ncyc=500, drms=0.1
ntx=1, irest=0,
ntpr=500, ntwr=500, iwrap=1,
ntf=1, ntb=1, cut=8.0, nsnb=10,
igb=0,
ibelly=0, ntr=1,
restraint_wt=200.0, restraintmask=':GLU'
&end
