Initial min of our structure QMMM &cntrl imin=1, maxcyc=500, ncyc=200, cut=8.0, ntb=1, ntc=2, ntf=2, ifqnt=1 / &qmmm qmmask=':1-2', qmcharge=0, qm_theory='PM3', qmshake=1, qm_ewald=1, qm_pme=1 /