[gmx-users] QM/MM method used Re: QM/MM (Pradip Kumar Biswas)

[Antonio Sergio Kimus Braz]

Hi

QM options used are :

QMMM                     = yes
QMMM-grps                = QMatoms
QMmethod                 = CASSCF
QMbasis                  = 3-21G
QMMMscheme               = normal
QMcharge                 = -1
CASelectrons             = 6
CASorbitals              = 6
 SH                       = yes

if you desire a can send you my top gro mdp itp index.ndx files
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