Dear All,
I failed to use ambertools1.4 sqm for the qm calculations. My ligands is
take from x-ray structure with a resolution of 1.8 angstrom. The error is as
following:
QMMM: ERROR!
QMMM: Unable to achieve self consistency to the tolerances specified
QMMM: No convergence in SCF after 1000 steps.
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
For ambertools 1.4, I have applied the bug fixes.
Amber archives have reported similar cases :
http://archive.ambermd.org/200912/0398.html
However, if I use ambertools1.2 mopac for the qm calculations, everything
is fine. I guess it may be because that the initial structure of my ligand
is just slightly good for mopac, but not good enough for sqm. At this case
can I use the results calculated from mopac?
Great thanks
Shulin
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Received on Mon Aug 23 2010 - 18:30:03 PDT
