Dear David,
Please find in the attachment the PDB of AMPPNP I used. Thanks a lot for
your time and your kind help.
J.
On Fri, Sep 13, 2013 at 9:02 AM, David A Case <case.biomaps.rutgers.edu>wrote:
> 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 - 07:30:04 PDT
