AMBER Archive (2006)

Subject: AMBER: Antechamber RESP charges do not sum to zero even with -nc 0 flag

From: Bob Johnson (robertjo_at_physics.upenn.edu)
Date: Fri Jul 07 2006 - 09:55:32 CDT

Hello everyone,
I am trying to generate a force field for trimethylamine. I have optimized the
geometry and obtained the charges using Gaussian 03. I then execute the
following command to assign RESP charges using antechamber:
antechamber -i tma-resp.log -fi gout -o tma.prepin -fo prepi -c resp -nc 0

The assigned charges are reasonable except that the total charge of the molecule
is 0.004e. It seems that if antechamber kept 4 decimal places, the assigned
charges would be closer to zero. Any ideas how to fix this?
Thanks,
Bob Johnson
PhD Student
Department of Physics & Astronomy
University of Pennsylvania
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