Dear AMBER 12 user,
I want to perform a QM/MM simulation of a protein ligand complex using the disperion and H-bond correction of the AM1 method, i typed:
ifqnt=1
/
&qmmm
qmmask=':291',
qmcharge=0,
qm_theory='am1-dh+',
qmcut=8.0
/
&end
but, in the QM/MM section of the output, the AM1 model only considered:
QMMM options:
ifqnt = True nquant = 58
qmgb = 0 qmcharge = 0 adjust_q = 2
spin = 1 qmcut = 8.0000 qmshake = 1
qmmm_int = 1
lnk_atomic_no = 1 lnk_dis = 1.0900 lnk_method = 1
qm_theory = AM1 verbosity = 0
qmqmdx = Analytical
tight_p_conv = False (converge density to 0.05xSqrt[SCFCRT])
scfconv = 0.100E-07 itrmax = 1000
printcharges = False printdipole = False peptide_corr = False
qmmmrij_incore = True
qmqm_erep_incore = True
pseudo_diag = True pseudo_diag_criteria = 0.0500
diag_routine = 1
qm_ewald = 1 qm_pme = True
kmaxqx = 5 kmaxqy = 5 kmaxqz = 5 ksqmaxq = 27
did i miss something....?????????
Thanks in advance
Marawan
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Received on Thu May 10 2012 - 01:30:03 PDT
