It's'just a guess, but I would think the difference is probably in the
convergence criteria:
> 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
I believe something like that would probably be already converged for
MOPAC standards, while SQM defaults may be tighter (are you using
tight_p_conv=1?). If you have a large molecule, however, it may be
hard to get this tight convergence.
Anyways, you probably need to give us more information, such as the
size of the molecule (structure, if possible), and the full input you
are using in either case.
Gustavo.
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Received on Mon Aug 23 2010 - 18:30:05 PDT
