AMBER Archive (2004)

Subject: AMBER: antechamber/mopac question

From: opitz_at_che.udel.edu
Date: Mon Mar 15 2004 - 14:20:24 CST


('binary' encoding is not supported, stored as-is) 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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