Dear Marawan,
The electronic Hamiltonian in AM1-DH+ is still AM1, DH+ is an empirical correction. If you look further down in the output it should say
| QMMM: *** Selected Hamiltonian ***
| QMMM: AM1
| QMMM: *** Dispersion correction in use ***
| QMMM: P. Jurecka et al, J. Comput. Chem., 28, 555 (2007)
| QMMM: with parameters from
| QMMM: M. Kort et al, J. Chem. Theory Comput., 6, 344 (2010)
| QMMM: *** Hydrogen bond correction in use ***
| QMMM: Kort, J. Chem. Theory Comput., 6, 3808 (2010)
Please be careful if using the hydrogen bond correction for dynamics - it uses cutoffs and thus exhibits discontinuities that may affect your dynamics.
All the best,
Andy
On May 10, 2012, at 1:03 AM, marawan hussain wrote:
>
>
>
>
> 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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--
Dr. Andreas W. Goetz
Assistant Project Scientist
San Diego Supercomputer Center
Tel : +1-858-822-4771
Email: agoetz.sdsc.edu
Web : www.awgoetz.de
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Received on Thu May 10 2012 - 12:30:03 PDT
