1min3in.txt

Minimization without restrains

&cntrl
    imin=1,
    maxcyc=5000,
    ncyc=15000,
    ntmin=1,
    ntpr=1000,
    cut=10.0,
    irest=0,
    ntx=1,
    ntb=1,
    ntr=0,
    iwrap=1,
&end