On Thu, Sep 12, 2013, Jianhui Tian wrote:
>
> I am trying to generate topology for a small molecule (AMP PNP). I know the
> charge is -4, but it does not converge with sqm calculation. The error
> message is as follows:
> ##########################################################
> QMMM: ERROR!
> QMMM: Unable to achieve self consistency to the tolerances specified
> QMMM: No convergence in SCF after 1000 steps.
> QMMM: E = -0.1171E+07 DeltaE = -0.4822E+02 DeltaP = 0.6100E+00
> QMMM: Smallest DeltaE = 0.3043E-01 DeltaP = 0.1079E-01 Step = 395
> ##########################################################
> When I tried with -2 charge, the calculation completed successfully. But it
> should not be -2 charge.
anions can be difficult to converge. If you are willing to let us see your
structure, we might find some way to help.
...dac
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Received on Fri Sep 13 2013 - 06:30:03 PDT
