Dear Prof Case,
Great thanks for your valuable guide! Now it works for the sqm calculation
with a looser convergence criterion of 1.0d-9 rather than 1.0d-10.
This time I just the command, I only change the scfconv value from 1.d-10 to
1.d-9:
antechamber -i 4.pdb -fi pdb -o 4.mol2 -fo mol2 -c bcc -s2 -ek
"grms_tol=0.00001, tight_p_conv=1, scfconv=1.d-9, qmcharge=0,
qm_theory='AM1' "
Kind regards
Shulin
On Tue, Aug 24, 2010 at 7:21 PM, case <case.biomaps.rutgers.edu> wrote:
> On Tue, Aug 24, 2010, Shulin Zhuang wrote:
> >
> > I failed to use ambertools1.4 sqm for the qm calculations. My ligands is
> > take from x-ray structure with a resolution of 1.8 angstrom. The error is
> as
> > following:
> > QMMM: ERROR!
> > QMMM: Unable to achieve self consistency to the tolerances specified
> > QMMM: No convergence in SCF after 1000 steps.
> > QMMM: E = -0.1096E+07 DeltaE = -0.1095E-09 DeltaP = 0.3508E-13
> > QMMM: Smallest DeltaE = -0.6139E-10 DeltaP = 0.1509E-06 Step = 5
>
> Please see Note 6 on p. 84 of the AmberTools Users' Manual.
>
> ...dac
>
>
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Received on Tue Aug 24 2010 - 06:00:05 PDT
