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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Aug 24 2010 - 04:30:04 PDT
