Hi,
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.
Any suggestion on this problem. Thanks.
J.
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Received on Thu Sep 12 2013 - 12:30:03 PDT
