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AMBER Archive (2004)Subject: AMBER: antechamber/mopac question
From: opitz_at_che.udel.edu
('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,
In the FOR012 file the comment that concerns me is as follows:
Does this mean the values for the charges are not valid or they still ok?
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
GRADIENT TEST NOT PASSED, BUT FURTHER WORK NOT JUSTIFIED
HEAT OF FORMATION = -298.764454 KCAL
FINAL GEOMETRY OBTAINED CHARGE
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