AMBER Archive (2006)

Subject: RE: 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 - 12:35:59 CDT

I am using the Amber7 package. Is there a way to get an updated version of
Antechamber?
Thanks,
Bob

Quoting Junmei Wang <jwang_at_encysive.com>:

> Actually, at least since amber8 there are five decimal places for
> charges in prepi and prepc formats. In the latest version of antechamber
> (to be posted) six decimal places are used for charges in prepi, prepc,
> mol2 and ac formats. I don't think a net charge of 0.004 will affect
> your results much.
>
> Regards
>
> Junmei
>
>
>
>
>
> -----Original Message-----
> From: owner-amber_at_scripps.edu [mailto:owner-amber_at_scripps.edu] On Behalf
> Of Bob Johnson
> Sent: Friday, July 07, 2006 9:56 AM
> To: amber_at_scripps.edu
> Subject: AMBER: Antechamber RESP charges do not sum to zero even with
> -nc 0 flag
>
>
> 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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