Hi<br>
<br>
QM options used are :<br>
<br>
QMMM
= yes<br>
QMMM-grps = QMatoms<br>
QMmethod = CASSCF<br>
QMbasis = 3-21G<br>
QMMMscheme = normal<br>
QMcharge = -1<br>
CASelectrons = 6<br>
CASorbitals = 6<br>
SH
= yes<br>
<br>
if you desire a can send you my top gro mdp itp index.ndx files<br>