1min1in.txt

Minimization with restrains except for water and ions

&cntrl
    imin=1,
    maxcyc=5000,
    ncyc=15000,
    ntmin=1,
    ntpr=1000,
    cut=10.0,
    irest=0,
    ntx=1,
    ntb=1,
    ntr=1,
    iwrap=1,
    restraintmask=':1-555',
    restraint_wt=5.0
&end