#Unrestrained minimization for whole system 
 &cntrl
 imin = 1,
 maxcyc = 2800, ncyc = 500,
 ntb = 1, ntc = 1, ntf = 1,
 ntr = 0, ntp = 0,
 cut = 10.0, ifqnt = 1,
 &end

&qmmm
 qmmask='@23-50,560-577,600-605'
 qmcharge=-1,
 qm_theory='SCC-DFTB',
 qmshake=1,
 qm_ewald=1, qm_pme=1, qmcut = 8,
 dftb_telec= 100.0 
 &end 
