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Dear Amber Community,
When I run antechamber with a molecule to find the charges of the atoms,
there is a comment in the mopac output file (FOR012) that I was wondering
about.
I run antechamber as follows:
antechamber -i file.pdb -fi pdb -o file.prepin -fo prepi -c bcc -s 2
In the FOR012 file the comment that concerns me is as follows:
"GRADIENT TEST NOT PASSED, BUT FURTHER WORK NOT JUSTIFIED
SCF FIELD WAS ACHIEVED."
Does this mean the values for the charges are not valid or they still ok?
Thanks,
Armin
Here I will include the whole header of the FOR012 file for completeness:
SUMMARY OF AM1 CALCULATION
VERSION 5.09
C35 H72 N14 O7
14-Mar-04
remark line goes here
GRADIENT TEST NOT PASSED, BUT FURTHER WORK NOT JUSTIFIED
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -298.764454 KCAL
ELECTRONIC ENERGY = -141579.363346 EV
CORE-CORE REPULSION = 130962.195390 EV
GRADIENT NORM = 113.050986
DIPOLE = 11.49592 DEBYE
NO. OF FILLED LEVELS = 162
IONIZATION POTENTIAL = 9.421375 EV
MOLECULAR WEIGHT = 801.043
SCF CALCULATIONS = 474
COMPUTATION TIME = 39 MINUTES AND 42.000 SECONDS
FINAL GEOMETRY OBTAINED CHARGE
AM1 MMOK GEO-OK CHARGE=0
remark line goes here
C -0.007000 0 0.401070 0 179.598930 0 0 0 0 -0.0452
....
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Received on Mon Mar 15 2004 - 20:53:00 PST
