On Sat, Jan 04, 2014, Zahra Khatti wrote:
>
> error in sqm.out...
> QMMM: ERROR!
> QMMM: Unable to achieve self consistency to the tolerances specified
> QMMM: No convergence in SCF after 1000 steps.
> QMMM: E = -0.2723E+07 DeltaE = -0.1077E+02 DeltaP = 0.7669E-01
> QMMM: Smallest DeltaE = -0.2491E-02 DeltaP = 0.4294E-01 Step = 513
Please see Note 6 in section 4.2 of the antechamber chapter of the AmberTools
manual.
...good luck...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sat Jan 04 2014 - 07:30:03 PST
